#------------------------------------------------------------------------------
#$Date: 2021-05-18 19:36:50 +0300 (Tue, 18 May 2021) $
#$Revision: 265307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/00/3000098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_3000098
loop_
_publ_author_name
'Bubnova, Rimma'
'Volkov, Sergey'
'Barbara Albert'
'Filatov, Stanislav'
_publ_section_title
;
 Borates--Crystal Structures of Prospective Nonlinear Optical Materials:
 High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic
 Vibrations
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              93
_journal_paper_doi               10.3390/cryst7030093
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'B2 Ba O4'
_chemical_formula_weight         223
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   12.5269
_cell_length_b                   12.5269
_cell_length_c                   12.7181
_cell_measurement_temperature    298
_cell_volume                     1728.383
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30297
_diffrn_reflns_theta_full        47.28
_diffrn_reflns_theta_max         47.28
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    10.199
_exptl_crystal_density_diffrn    3.8557
_exptl_crystal_F_000             1764
_refine_diff_density_max         2.50
_refine_diff_density_min         -0.89
_refine_ls_abs_structure_details
'  1743 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       6750(160)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.22
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_number_constraints    1
_refine_ls_number_parameters     90
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.0484
_refine_ls_shift/su_mean         0.0059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0352
_reflns_number_gt                3046
_reflns_number_total             3517
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b-BaB2O4_298K_anharmonicity.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

 Released structure into public domain as published material.

 Antanas Vaitkus,
 2021-05-18
;
_cod_original_sg_symbol_Hall     'R 3;-2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'B2 Ba1 O4'
_cod_database_code               3000098
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 -x+y,y,z+1/2
6 x,x-y,z+1/2
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 -x+y+2/3,y+1/3,z+5/6
12 x+2/3,x-y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 -x+y+1/3,y+2/3,z+1/6
18 x+1/3,x-y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.0218(3) -0.1015(3) 0.2416(3) Uani 0.0136(8) 18 1 d . . .
B2 B 0.0429(3) -0.0872(3) 0.5036(3) Uani 0.0141(8) 18 1 d . . .
Ba1 Ba 0.36085(3) 0.35767(3) 0.379918(17) Uani 0.01094(15) 18 1 d . . .
O1 O -0.0414(2) 0.0830(2) 0.5008(3) Uani 0.0201(7) 18 1 d . . .
O2 O 0.1635(2) 0.24933(19) 0.5096(3) Uani 0.0185(6) 18 1 d . . .
O3 O 0.11888(19) 0.02169(19) 0.2441(3) Uani 0.0196(6) 18 1 d . . .
O4 O 0.0457(2) 0.23790(18) 0.7351(2) Uani 0.0163(6) 18 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
B1 B 0.0135(10) 0.0121(9) 0.0166(11) 0.0075(8) 0.0000(7) 0.0004(8)
B2 B 0.0102(9) 0.0123(9) 0.0193(11) 0.0051(8) -0.0001(8) -0.0013(8)
Ba1 Ba 0.0099(2) 0.0102(2) 0.01285(17) 0.00520(11) -0.00068(16) -0.00010(16)
O1 O 0.0118(7) 0.0116(7) 0.0373(12) 0.0061(6) 0.0016(7) 0.0026(7)
O2 O 0.0141(7) 0.0108(7) 0.0286(11) 0.0047(6) 0.0049(7) 0.0018(6)
O3 O 0.0110(7) 0.0103(7) 0.0374(12) 0.0053(6) -0.0011(7) -0.0008(7)
O4 O 0.0187(8) 0.0109(7) 0.0201(8) 0.0079(6) 0.0023(6) 0.0006(6)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
O1 Ba1 O2 10_554 . . 143.57(9)
O1 Ba1 O2 10_554 . 15_554 80.96(10)
O1 Ba1 O2 10_554 . 10_554 50.26(6)
O1 Ba1 O3 10_554 . 16_555 128.03(6)
O1 Ba1 O4 10_554 . 15_554 79.32(9)
O1 Ba1 O4 10_554 . 10_554 75.68(9)
O1 Ba1 O4 10_554 . 5_554 112.92(10)
O2 Ba1 O2 . . 15_554 134.90(10)
O2 Ba1 O2 . . 10_554 103.36(8)
O2 Ba1 O3 . . 16_555 78.73(8)
O2 Ba1 O4 . . 15_554 117.66(9)
O2 Ba1 O4 . . 10_554 70.64(8)
O2 Ba1 O4 . . 5_554 82.49(9)
O2 Ba1 O2 15_554 . 10_554 105.87(9)
O2 Ba1 O3 15_554 . 16_555 72.26(10)
O2 Ba1 O4 15_554 . 15_554 65.06(8)
O2 Ba1 O4 15_554 . 10_554 152.85(7)
O2 Ba1 O4 15_554 . 5_554 68.24(7)
O2 Ba1 O3 10_554 . 16_555 177.89(8)
O2 Ba1 O4 10_554 . 15_554 129.31(8)
O2 Ba1 O4 10_554 . 10_554 69.01(9)
O2 Ba1 O4 10_554 . 5_554 82.65(9)
O3 Ba1 O4 16_555 . 15_554 49.17(8)
O3 Ba1 O4 16_555 . 10_554 112.18(9)
O3 Ba1 O4 16_555 . 5_554 97.42(9)
O4 Ba1 O4 15_554 . 10_554 96.80(8)
O4 Ba1 O4 15_554 . 5_554 128.81(9)
O4 Ba1 O4 10_554 . 5_554 134.16(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba1 O1 . 10_554 2.753(3)
Ba1 O2 . . 2.705(3)
Ba1 O2 . 15_554 3.038(3)
Ba1 O2 . 10_554 2.815(3)
Ba1 O3 . 16_555 2.770(3)
Ba1 O4 . 15_554 2.900(2)
Ba1 O4 . 10_554 2.826(3)
Ba1 O4 . 5_554 2.634(3)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-1 2 0 67613.20 73621.20 3120.06 o
0 3 0 530838.00 765500.00 36126.20 o
-3 3 0 546043.00 781485.00 42630.10 o
-2 4 0 179864.00 184286.00 7116.19 o
-1 5 0 146397.00 144583.00 5012.98 o
-4 5 0 152620.00 137904.00 4748.14 o
-3 6 0 227660.00 223512.00 7989.27 o
0 6 0 153054.00 147628.00 7638.86 o
-6 6 0 150910.00 132828.00 6584.15 o
-2 7 0 68423.30 65225.00 2363.22 o
-5 7 0 70921.10 66140.80 2093.96 o
-4 8 0 74108.40 70300.90 2543.18 o
-1 8 0 22954.50 22545.80 897.78 o
-7 8 0 21607.80 22060.10 775.07 o
-3 9 0 132366.00 119860.00 4623.00 o
-6 9 0 131746.00 117965.00 4002.70 o
0 9 0 61014.80 60340.40 3996.19 o
-9 9 0 59010.70 56257.50 3998.38 o
-5 10 0 347.46 275.32 43.80 o
-2 10 0 151.28 287.74 56.30 o
-8 10 0 43.85 43.78 40.65 <
-4 11 0 17534.10 17478.10 586.88 o
-7 11 0 16980.00 16788.20 589.62 o
-1 11 0 7622.81 7027.85 255.85 o
-10 11 0 7406.15 7575.28 306.30 o
-6 12 0 9067.57 9343.47 345.00 o
-3 12 0 4770.79 4892.34 198.21 o
-9 12 0 5422.81 6118.18 223.57 o
0 12 0 1134.93 1167.88 103.32 o
-12 12 0 1231.12 1452.97 144.04 o
-5 13 0 3046.12 3053.89 144.38 o
-8 13 0 3069.06 3201.49 147.52 o
-2 13 0 1126.73 1036.35 75.14 o
-11 13 0 1306.63 1434.28 103.34 o
-7 14 0 18160.60 17699.50 494.85 o
-4 14 0 11521.60 11304.90 342.09 o
-10 14 0 11677.40 12276.30 373.83 o
-1 14 0 1725.57 1619.57 97.11 o
-13 14 0 2024.22 2290.67 128.48 o
-6 15 0 1065.67 1048.72 87.65 o
-9 15 0 988.29 998.55 87.65 o
-3 15 0 3691.36 3616.15 166.37 o
-12 15 0 3768.80 3767.13 194.63 o
0 15 0 8878.05 8804.87 441.66 o
-15 15 0 8561.01 9625.22 476.21 o
-8 16 0 13178.20 13583.00 421.60 o
-5 16 0 18297.60 17766.70 516.09 o
-11 16 0 18828.20 18824.90 573.73 o
-2 16 0 6473.36 6199.89 273.80 o
-14 16 0 6412.59 6517.36 298.96 o
-7 17 0 11601.90 11815.50 465.03 o
-10 17 0 11323.10 11533.90 499.69 o
-4 17 0 1693.50 1506.57 128.42 o
-13 17 0 1434.98 1556.29 150.30 o
-1 17 0 674.87 607.02 103.26 o
-16 17 0 574.24 547.52 106.37 o
-9 18 0 6093.92 5596.34 330.31 o
-6 18 0 2585.58 2485.96 194.36 o
-12 18 0 2815.41 2897.28 241.44 o
-3 18 0 4010.31 4043.30 232.30 o
-15 18 0 4481.78 4440.88 276.38 o
0 18 0 10823.00 10684.90 739.51 o
-18 18 0 10740.80 10728.30 764.73 o
-8 19 0 36417.60 36173.50 1356.67 o
-11 19 0 35834.80 35930.50 1598.64 o
-5 19 0 25078.80 25362.10 884.17 o
-14 19 0 24605.60 25831.10 973.43 o
-2 19 0 5086.89 5395.87 326.83 o
-17 19 0 5250.50 5337.02 333.17 o
-10 20 0 11004.50 10152.00 534.15 o
-7 20 0 4267.77 4308.12 314.00 o
-13 20 0 4086.43 4288.52 389.29 o
-4 20 0 1249.88 1186.56 153.41 o
-16 20 0 1143.17 1098.78 162.78 o
-1 20 0 952.77 826.29 190.92 o
-19 20 0 1130.73 1161.40 181.57 o
-9 21 0 10375.70 9751.79 514.91 o
-12 21 0 10210.10 9895.50 660.12 o
-6 21 0 5382.54 5290.78 336.37 o
-15 21 0 5286.51 4875.35 436.93 o
-3 21 0 6150.83 7006.78 453.07 o
-18 21 0 5713.13 5308.61 424.56 o
0 21 0 3579.93 4531.75 709.26 o
-21 21 0 3649.14 3725.46 505.31 o
-11 22 0 23711.70 24028.10 1277.10 o
-8 22 0 22869.90 22606.10 959.51 o
-14 22 0 23230.80 23705.00 1139.02 o
-5 22 0 12131.10 12426.70 652.04 o
-17 22 0 12075.60 12020.90 724.80 o
-2 22 0 2726.68 3176.37 398.22 o
-20 22 0 2783.46 2075.89 275.95 o
-10 23 0 7211.99 7493.17 554.35 o
-13 23 0 7387.17 6294.23 532.40 o
-7 23 0 3895.01 3682.38 339.04 o
-16 23 0 4005.52 3601.16 373.62 o
-4 23 0 1087.21 1039.28 231.65 o
-19 23 0 1216.07 1004.98 187.85 o
-12 24 0 5752.97 5412.96 563.00 o
-9 24 0 6756.48 6545.66 428.19 o
-15 24 0 7102.87 6396.78 532.28 o
-6 24 0 5592.73 4975.04 647.83 o
-18 24 0 5515.00 4801.70 556.58 o
-11 25 0 18815.40 20090.10 2100.16 o
-14 25 0 18977.70 16112.30 1478.95 o
-8 25 0 11442.10 11546.40 1433.01 o
-17 25 0 11467.60 10224.30 892.10 o
-2 3 1 18366.50 18543.60 727.54 o
-1 3 -1 17825.00 18238.00 670.51 o
-1 4 1 55648.50 57074.10 2439.76 o
-3 4 -1 58362.20 58032.70 1742.77 o
-3 5 1 15717.40 16014.60 556.89 o
-2 5 -1 13704.30 13791.60 510.68 o
-5 6 1 76999.20 71142.00 2668.67 o
-1 6 -1 79509.70 77991.20 2702.55 o
-2 6 1 170629.00 170605.00 6390.90 o
-4 6 -1 167320.00 159858.00 5169.49 o
-4 7 1 39397.80 36538.30 1311.67 o
-3 7 -1 37065.30 34727.90 1212.90 o
-1 7 1 98511.70 95652.00 4066.89 o
-6 7 -1 101754.00 96448.90 2901.41 o
-6 8 1 12542.80 12648.90 484.03 o
-2 8 -1 12622.90 12211.70 445.64 o
-3 8 1 6534.66 6560.23 294.73 o
-5 8 -1 6906.25 6844.31 256.90 o
-8 9 1 18390.00 18248.70 779.83 o
-1 9 -1 19961.50 19890.90 859.34 o
-5 9 1 91700.80 84480.20 3697.36 o
-4 9 -1 93417.20 88258.10 3135.85 o
-2 9 1 166818.00 161243.00 6641.79 o
-7 9 -1 162430.00 150445.00 6024.88 o
-7 10 1 25704.90 25224.00 855.99 o
-3 10 -1 22880.30 22655.60 894.43 o
-4 10 1 108216.00 101497.00 3708.65 o
-6 10 -1 111909.00 104799.00 4056.29 o
-1 10 1 130626.00 129229.00 6175.39 o
-9 10 -1 131936.00 128704.00 5532.42 o
-9 11 1 19903.10 19564.60 645.73 o
-2 11 -1 19247.30 18029.20 632.32 o
-6 11 1 5473.39 5153.69 204.89 o
-5 11 -1 4843.17 4503.36 188.95 o
-3 11 1 2498.44 2300.16 147.49 o
-8 11 -1 2775.04 2709.17 153.82 o
-11 12 1 6188.42 6417.19 226.82 o
-1 12 -1 6527.16 6133.01 182.79 o
-8 12 1 28210.50 28836.70 921.01 o
-4 12 -1 29044.70 28516.60 954.45 o
-5 12 1 86333.70 84206.20 2526.99 o
-7 12 -1 83725.70 81798.80 2672.07 o
-2 12 1 112234.00 103322.00 2606.92 o
-10 12 -1 111258.00 107455.00 2725.14 o
-10 13 1 11565.50 12504.60 370.86 o
-3 13 -1 12008.00 11407.40 329.82 o
-7 13 1 61483.10 60273.70 1473.13 o
-6 13 -1 60622.80 59472.30 1619.53 o
-4 13 1 98769.40 93445.00 2475.46 o
-9 13 -1 100832.00 98687.70 2414.28 o
-1 13 1 101026.00 98973.60 2370.92 o
-12 13 -1 100172.00 97268.60 2382.82 o
-12 14 1 1461.24 1387.41 112.75 o
-2 14 -1 1571.53 1494.07 97.10 o
-9 14 1 1781.83 1632.43 109.66 o
-5 14 -1 1845.56 1739.09 94.00 o
-6 14 1 2477.48 2389.50 128.57 o
-8 14 -1 2541.95 2562.16 128.58 o
-3 14 1 658.67 572.64 62.58 o
-11 14 -1 618.12 622.68 71.97 o
-14 15 1 2883.20 3274.05 200.71 o
-1 15 -1 2729.77 2630.75 150.51 o
-11 15 1 4859.01 5333.77 251.45 o
-4 15 -1 4783.71 4604.22 198.00 o
-8 15 1 33846.60 33629.90 888.24 o
-7 15 -1 33311.90 33028.00 910.42 o
-5 15 1 58081.60 56359.20 1570.61 o
-10 15 -1 59874.90 58914.50 1540.14 o
-2 15 1 75849.70 72332.90 1768.32 o
-13 15 -1 77232.50 76810.30 1902.13 o
-13 16 1 9655.56 10296.20 426.25 o
-3 16 -1 9824.23 9628.46 328.42 o
-10 16 1 11321.60 11230.70 376.46 o
-6 16 -1 11511.40 11628.40 370.21 o
-7 16 1 43239.20 42434.20 1215.20 o
-9 16 -1 43424.30 43758.60 1264.43 o
-4 16 1 55310.00 54312.70 1442.75 o
-12 16 -1 53745.30 53906.00 1651.60 o
-1 16 1 47129.40 46231.20 1364.27 o
-15 16 -1 46150.50 46911.60 1438.20 o
-15 17 1 6832.56 7507.80 339.98 o
-2 17 -1 6867.72 7048.44 321.10 o
-12 17 1 5730.24 6427.99 327.06 o
-5 17 -1 5068.69 4663.83 276.56 o
-9 17 1 2514.23 2442.04 184.96 o
-8 17 -1 2086.46 2180.91 156.67 o
-6 17 1 3174.92 3058.45 210.17 o
-11 17 -1 3556.32 3599.37 257.32 o
-3 17 1 1373.42 1280.64 125.25 o
-14 17 -1 1259.09 1386.94 156.54 o
-17 18 1 8395.62 8654.17 435.07 o
-1 18 -1 8499.96 8740.18 397.28 o
-14 18 1 2111.40 2105.63 184.87 o
-4 18 -1 2190.66 2033.72 166.08 o
-11 18 1 4962.19 4817.05 336.22 o
-7 18 -1 4811.21 5036.26 320.46 o
-8 18 1 16254.60 15955.40 610.00 o
-10 18 -1 16643.00 15996.40 692.87 o
-5 18 1 29125.90 29394.60 910.14 o
-13 18 -1 29621.40 30495.90 1161.54 o
-2 18 1 32423.10 33215.80 1096.76 o
-16 18 -1 32264.40 31943.30 1109.50 o
-16 19 1 2495.29 2742.76 219.42 o
-3 19 -1 2146.97 1905.17 184.88 o
-13 19 1 2951.04 2750.23 266.56 o
-6 19 -1 3386.53 3673.77 244.71 o
-10 19 1 12253.90 11968.00 531.63 o
-9 19 -1 12202.80 12078.20 522.11 o
-7 19 1 24278.80 23963.20 905.90 o
-12 19 -1 23980.40 25156.50 1062.45 o
-4 19 1 16161.10 16272.90 568.58 o
-15 19 -1 16263.90 16442.80 673.47 o
-1 19 1 12615.60 12961.70 554.05 o
-18 19 -1 13187.20 13003.80 582.87 o
-18 20 1 8059.51 8018.95 494.88 o
-2 20 -1 7886.52 9316.02 516.86 o
-15 20 1 8152.69 8381.35 482.27 o
-5 20 -1 9042.12 9331.92 416.43 o
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-7 8 -21 3620.11 4208.43 338.93 o
-6 9 21 125.63 150.11 143.85 <
-3 9 -21 153.05 96.95 106.33 <
-3 9 21 259.43 190.79 137.62 <
-6 9 -21 239.08 193.91 125.11 <
-8 10 21 1762.08 1713.47 263.13 o
-2 10 -21 1842.52 1582.03 203.63 o
-5 10 21 3061.14 3274.59 294.84 o
-5 10 -21 3107.15 2782.27 257.21 o
-2 10 21 2044.64 1898.83 263.20 o
-8 10 -21 1967.45 1895.55 219.32 o
-10 11 21 157.29 115.71 181.39 <
-1 11 -21 160.49 109.46 112.59 <
-7 11 21 463.78 312.84 131.39 <
-4 11 -21 462.52 359.76 122.01 <
-4 11 21 385.42 315.94 125.12 <
-7 11 -21 352.34 290.90 106.35 <
-1 11 21 229.13 362.80 156.38 <
-10 11 -21 223.75 400.33 125.10 o
-9 12 21 340.65 306.54 150.14 <
-3 12 -21 344.25 394.13 118.86 o
-6 12 21 370.12 391.01 128.25 o
-6 12 -21 372.29 297.17 125.12 <
-3 12 21 454.80 256.52 156.42 <
-9 12 -21 452.22 397.30 125.13 o
-11 13 21 129.02 43.78 153.24 <
-2 13 -21 125.82 156.37 143.85 <
-8 13 21 548.04 663.27 140.79 o
-5 13 -21 518.09 115.76 118.89 <
-5 13 21 409.25 513.03 159.54 o
-8 13 -21 388.05 444.20 147.02 o
-2 13 21 72.13 225.15 197.01 <
-11 13 -21 96.65 112.58 172.00 <
-10 14 21 129.52 212.66 256.44 <
-4 14 -21 140.87 40.66 162.62 <
-7 14 21 188.69 153.25 134.48 <
-7 14 -21 174.99 81.31 190.77 <
-4 14 21 72.01 81.31 237.66 <
-10 14 -21 82.15 56.29 175.12 <
-9 15 21 914.64 1010.93 322.37 o
-6 15 -21 931.92 754.30 278.56 <
-6 15 21 744.41 810.48 294.15 <
-9 15 -21 705.92 710.32 250.33 <
-1 1 22 294.18 131.37 168.90 <
0 1 -22 215.40 34.40 146.99 <
0 2 22 418.58 556.82 225.23 <
-2 2 -22 454.29 331.60 187.70 <
-2 3 22 70.80 25.02 118.83 <
-1 3 -22 66.40 -112.57 106.32 <
-4 4 22 1041.73 1333.45 303.62 o
0 4 -22 1061.44 923.41 303.63 o
-1 4 22 1083.18 1324.11 200.34 o
-3 4 -22 1092.81 698.06 190.95 o
-3 5 22 1467.89 1578.28 228.60 o
-2 5 -22 1445.32 1052.16 228.59 o
0 5 22 3626.60 3533.72 480.16 o
-5 5 -22 3599.07 3392.41 536.63 o
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-1 6 -22 90.73 53.16 131.34 <
-2 6 22 417.22 550.56 159.54 o
-4 6 -22 453.73 322.22 190.83 <
-7 7 22 708.25 644.60 225.30 <
0 7 -22 799.88 819.91 240.97 o
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-3 7 -22 2085.87 1757.88 275.75 o
-1 7 22 1915.46 2174.27 269.43 o
-6 7 -22 1940.77 1933.08 294.51 o
-6 8 22 1665.75 1700.77 212.99 o
-2 8 -22 1693.03 1290.49 206.73 o
-3 8 22 4581.66 5151.91 452.36 o
-5 8 -22 4562.66 3678.52 477.48 o
0 8 22 6812.76 8919.84 1530.19 o
-8 8 -22 6863.93 6152.58 768.29 o
-8 9 22 67.65 190.75 143.85 <
-1 9 -22 84.01 12.51 100.07 <
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-4 9 -22 407.13 319.08 150.15 <
-2 9 22 993.49 707.39 228.49 o
-7 9 -22 886.15 497.62 206.56 <
-10 10 22 586.40 719.62 312.88 <
0 10 -22 597.85 431.77 197.12 <
-7 10 22 1172.90 1164.60 216.01 o
-3 10 -22 1054.37 666.74 147.12 o
-4 10 22 1686.90 1700.82 234.92 o
-6 10 -22 1622.91 1302.94 216.11 o
-1 10 22 1085.15 1330.40 303.64 o
-9 10 -22 1120.40 1098.80 190.96 o
-9 11 22 702.27 450.60 212.78 <
-2 11 -22 689.80 272.23 128.29 <
-6 11 22 2685.12 3122.93 322.95 o
-5 11 -22 2697.22 2420.62 266.52 o
-3 11 22 5910.55 5715.89 588.26 o
-8 11 -22 5967.24 6980.90 437.29 o
0 11 22 6165.67 8615.41 1623.65 o
-11 11 -22 6096.24 7724.38 893.57 o
-11 12 22 47.46 -9.38 250.16 <
-1 12 -22 53.67 71.92 134.46 <
-8 12 22 323.37 315.92 140.76 <
-4 12 -22 330.51 215.83 137.63 <
-5 12 22 1139.37 1189.60 169.05 o
-7 12 -22 1180.78 1011.21 190.97 o
-2 12 22 1553.36 1143.13 303.79 o
-10 12 -22 1559.92 1547.15 259.95 o
-10 13 22 203.64 381.56 281.48 <
-3 13 -22 215.48 331.52 162.63 <
-7 13 22 828.28 1386.39 297.31 o
-6 13 -22 814.19 769.86 212.81 o
-4 13 22 1153.93 1042.48 316.19 o
-9 13 -22 1218.16 986.20 272.38 o
-1 3 23 684.33 638.33 162.71 o
-2 3 -23 628.69 560.07 162.70 o
-3 4 23 1008.39 882.68 181.54 o
-1 4 -23 1054.51 939.07 209.73 o
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-3 5 -23 211.02 344.03 175.14 <
-4 6 23 1616.78 1512.77 228.64 o
-2 6 -23 1608.11 1672.49 259.96 o
-1 6 23 1373.50 1578.16 219.19 o
-5 6 -23 1363.86 1471.68 266.15 o
-6 7 23 2769.57 2866.05 322.98 o
-1 7 -23 2777.20 2373.76 326.12 o
-3 7 23 914.59 1032.84 194.05 o
-4 7 -23 975.48 757.46 228.49 o
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-3 8 -23 64.21 143.85 140.72 <
-2 8 23 134.91 500.37 200.15 <
-6 8 -23 162.97 293.98 178.26 <
-7 9 23 2796.30 3697.15 354.35 o
-2 9 -23 2854.24 1981.97 254.02 o
-4 9 23 2070.83 2296.87 338.42 o
-5 9 -23 1983.93 1616.75 310.19 o
-1 9 23 892.48 976.48 397.48 <
-8 9 -23 924.97 1120.49 262.91 o
-9 10 23 4603.59 6349.21 552.92 o
-1 10 -23 4574.56 4530.08 527.78 o
-6 10 23 2800.74 2991.61 304.18 o
-4 10 -23 2618.92 2467.46 332.34 o
-3 10 23 279.27 609.92 222.07 <
-7 10 -23 298.73 287.76 184.54 <
-8 11 23 80.42 -200.14 209.52 <
-3 11 -23 74.10 115.70 131.34 <
-5 11 23 4.26 56.28 153.22 <
-6 11 -23 2.01 100.06 137.58 <
-9 11 -23 11.95 81.30 171.98 <
-7 12 23 1942.57 2074.11 545.16 o
-5 12 -23 1994.44 1983.36 325.86 o
-4 12 23 1374.12 770.29 566.76 <
-8 12 -23 1337.38 876.72 259.89 o
0 0 24 7828.31 9036.18 1478.19 o
0 0 -24 8141.04 9994.32 1469.20 o
-1 2 24 1898.43 1992.55 250.63 o
-1 2 -24 1781.12 1522.43 231.81 o
-3 3 24 6424.54 6527.64 673.54 o
0 3 -24 6435.95 7147.75 818.33 o
0 3 24 6542.01 8565.00 730.28 o
-3 3 -24 6555.92 7148.62 881.38 o
-2 4 24 1327.84 1418.40 212.92 o
-2 4 -24 1360.01 1490.47 259.89 o
-4 5 24 1309.17 1581.19 222.31 o
-1 5 -24 1396.98 1503.05 259.90 o
-1 5 24 1549.56 1738.17 231.76 o
-4 5 -24 1600.23 1440.72 291.28 o
-6 6 24 2968.48 2941.93 414.00 o
0 6 -24 3001.89 2531.15 617.89 o
-3 6 24 4352.05 5603.19 417.73 o
-3 6 -24 4246.80 4054.34 505.61 o
0 6 24 2951.19 3798.10 476.72 o
-6 6 -24 2861.91 2527.65 470.41 o
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-5 7 -24 557.04 416.11 184.59 <
-7 8 24 531.23 425.49 231.52 <
-1 8 -24 493.10 381.67 156.42 <
-4 8 24 744.34 616.47 178.37 o
-4 8 -24 742.04 425.58 187.76 <
-1 8 24 449.47 753.93 228.37 o
-7 8 -24 444.60 375.40 178.31 <
0 9 -24 642.50 331.67 341.05 <
-6 9 24 1260.27 1324.38 801.52 <
-3 9 -24 1252.98 1061.37 266.13 o
-6 9 -24 1293.39 1230.49 259.88 o
-9 9 -24 566.17 804.08 491.21 <
-2 10 -24 91.29 509.73 641.07 <
-5 10 -24 8.00 143.84 171.98 <
-2 3 25 361.25 350.34 137.63 <
-1 3 -25 395.19 365.99 165.79 <
-1 4 25 506.71 581.90 153.30 o
-3 4 -25 481.34 506.81 200.22 <
-3 5 25 51.25 325.21 137.59 <
-2 5 -25 56.32 168.86 156.35 <
-1 6 -25 649.20 801.02 200.25 o
-4 6 -25 836.53 597.75 203.42 <
-3 7 -25 363.73 203.32 156.40 <
-6 7 -25 1183.07 331.85 385.07 <
-1 1 -26 111.75 118.83 240.80 <
0 2 -26 69.87 59.42 240.79 <
-2 3 -26 12.21 165.73 412.76 <
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
Ba1 Ba 0.00023(7) 0.00005(3) 0.00010(5) -0.00008(4) 0.00006(3) 0.000059(8)
-0.00027(7) 0.00012(5) -0.000057(9) -0.00028(9)
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
Ba1 Ba 0.000025(18) 0.000017(9) 0.000018(8) 0.000009(7) 0.000015(6)
-0.000034(4) 0.000009(11) 0.000003(6) -0.000012(2) -0.000006(6) -0.00001(2)
-0.000001(8) -0.000038(4) -0.000009(6) -0.000166(7)