#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:03:53 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248138.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_7248138
loop_
_publ_author_name
'Moore, Benjamin J.'
'Cui, Z. X.'
'Liu, Y.'
'Gutmann, Matthias J.'
'Teather, E. N.'
'Orlandi, Fabio'
'Balz, Christian'
'Manuel, Pascal'
'Perry, R. S.'
_publ_section_title
;
 Crystal growth of ternary metal sulfides from an open melt: Ba2MnS3
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1444
_journal_page_last               1452
_journal_paper_doi               10.1039/D3CE00977G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'Ba2 Mn S3'
_chemical_formula_weight         425.8
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.82400(10)
_cell_length_b                   4.34150(10)
_cell_length_c                   17.1357(2)
_cell_measurement_temperature    25
_cell_volume                     656.458(19)
_diffrn_ambient_temperature      25
_diffrn_measured_fraction_theta_full 0.9
_diffrn_measured_fraction_theta_max 0.09
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.43-7.33
_diffrn_reflns_av_unetI/netI     0.2898
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            4405
_diffrn_reflns_theta_full        9.63
_diffrn_reflns_theta_max         59.76
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    4.3282
_exptl_crystal_description       '25 K neutron single crystal'
_exptl_crystal_F_000             59.166
_refine_ls_extinction_coef       7.1(4)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.40
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_number_constraints    0
_refine_ls_number_parameters     39
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.0093
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                2567
_reflns_number_total             4405
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d3ce00977g1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7248137--7248138.cif.'
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_original_formula_sum        'Ba2 Mn1 S3'
_cod_database_code               7248138
_jana_m40_file
;
    6    0    0    1    0
 0.555287 0.499092 0.427304 0.448460 0.516727 0.000000      111110
 0.000000 0.000000 0.000000                                 000
 0.000704 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Ba1       1  2     0.500000 0.581301 0.250000 0.713621
 0.001760 0.000627 0.002330 0.000000 0.000000 0.000000      0101111000
Ba2       1  2     0.500000 0.738670 0.250000 0.456046
 0.001756 0.001908 0.002405 0.000000 0.000000 0.000000      0101111000
Mn1       2  2     0.500000 0.875068 0.750000 0.631846
 0.002147 0.003583 0.003149 0.000000 0.000000 0.000000      0101111000
S1        3  2     0.488648 1.000426 0.250000 0.599744
 0.003273 0.001843 0.003473 0.000000 0.000000 0.000000      1101111000
S2        3  2     0.481881 0.626949 0.750000 0.572501
 0.003425 0.002640 0.002585 0.000000 0.000000 0.000000      1101111000
S3        3  2     0.500065 0.819467 0.750000 0.771563
 0.004311 0.003080 0.004356 0.000000 0.000000 0.000000      1101111000
----------------------------   s.u. block   ----------------------------
 0.001767 0.001632 0.001587 0.001648 0.001638 0.000000
 0.000000 0.000000 0.000000
 0.000037 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Ba1                0.000000 0.000104 0.000000 0.000058
 0.000446 0.000495 0.000424 0.000000 0.000000 0.000000
Ba2                0.000000 0.000105 0.000000 0.000060
 0.000460 0.000511 0.000412 0.000000 0.000000 0.000000
Mn1                0.000000 0.000150 0.000000 0.000080
 0.000648 0.000707 0.000574 0.000000 0.000000 0.000000
S1                 0.003948 0.000210 0.000000 0.000109
 0.000811 0.000966 0.000839 0.000000 0.000000 0.000000
S2                 0.004041 0.000200 0.000000 0.000108
 0.000800 0.000981 0.000789 0.000000 0.000000 0.000000
S3                 0.004201 0.000198 0.000000 0.000111
 0.000880 0.000984 0.000914 0.000000 0.000000 0.000000
--------------------------   Saved points   ----------------------------
    0
------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title
cell 8.824 4.3415 17.1357 90 90 90
esdcell 0.0001 0.0001 0.0002 0 0 0
spgroup Pnma 62 3
lattice P
symmetry x y z
symmetry -x+1/2 -y z+1/2
symmetry -x y+1/2 -z
symmetry x+1/2 -y+1/2 -z+1/2
symmetry -x -y -z
symmetry x+1/2 y -z+1/2
symmetry x -y+1/2 z
symmetry -x+1/2 y+1/2 z+1/2
unitsnumb 4
atlist Ba Mn S
atom Ba atradius 2.24 color 30239044
atom Mn atradius 1.37 color 168008158
atom S atradius 1.04 color 255250000
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1
end dist
fourier
end fourier
refine
 wilsonmod 0
  fsquare 1 autkeys 0 skipbad 1 useunobs 0 refexcl 10
  iext 1 itypex 2 idistr 1 radius 0.01
end refine
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2
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
Ba1 Ba 0.41874(5) 0.75 0.28632(2) Uani 0.00139(8) 4 1 d . . .
Ba2 Ba 0.26131(5) 0.75 0.54400(2) Uani 0.00146(8) 4 1 d . . .
Mn1 Mn 0.12506(8) 0.25 0.36809(3) Uani 0.00258(12) 4 1 d . . .
S1 S -0.00063(10) 0.75 0.40045(4) Uani 0.00356(16) 4 1 d . . .
S2 S 0.37349(10) 0.25 0.42751(4) Uani 0.00350(16) 4 1 d . . .
S3 S 0.18050(10) 0.25 0.22847(4) Uani 0.00324(16) 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Ba 5.070 International_Tables_Vol_C
Mn -3.730 International_Tables_Vol_C
S 2.847 International_Tables_Vol_C
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
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
_geom_angle_publ_flag
Ba1 Ba1 Ba1 1_545 . 1_565 180 ?
Ba1 Ba1 Ba1 1_545 . 4_456 90.000(17) ?
Ba1 Ba1 Ba1 1_545 . 4_556 90.000(17) ?
Ba1 Ba1 Ba2 1_545 . . 90.000(18) ?
Ba1 Ba1 Ba2 1_545 . 3_646 61.826(15) ?
Ba1 Ba1 Ba2 1_545 . 3_656 118.17(2) ?
Ba1 Ba1 Mn1 1_545 . 1_545 53.623(18) ?
Ba1 Ba1 Mn1 1_545 . . 126.38(3) ?
Ba1 Ba1 S1 1_545 . 4_456 90.000(18) ?
Ba1 Ba1 S2 1_545 . 1_545 48.48(3) ?
Ba1 Ba1 S2 1_545 . . 131.52(4) ?
Ba1 Ba1 S3 1_545 . 1_545 46.96(3) ?
Ba1 Ba1 S3 1_545 . . 133.04(3) ?
Ba1 Ba1 S3 1_545 . 4_456 46.95(2) ?
Ba1 Ba1 S3 1_545 . 4_466 133.05(3) ?
Ba1 Ba1 Ba1 1_565 . 4_456 90.000(17) ?
Ba1 Ba1 Ba1 1_565 . 4_556 90.000(17) ?
Ba1 Ba1 Ba2 1_565 . . 90.000(18) ?
Ba1 Ba1 Ba2 1_565 . 3_646 118.17(2) ?
Ba1 Ba1 Ba2 1_565 . 3_656 61.826(15) ?
Ba1 Ba1 Mn1 1_565 . 1_545 126.38(3) ?
Ba1 Ba1 Mn1 1_565 . . 53.623(18) ?
Ba1 Ba1 S1 1_565 . 4_456 90.000(18) ?
Ba1 Ba1 S2 1_565 . 1_545 131.52(4) ?
Ba1 Ba1 S2 1_565 . . 48.48(3) ?
Ba1 Ba1 S3 1_565 . 1_545 133.04(3) ?
Ba1 Ba1 S3 1_565 . . 46.96(3) ?
Ba1 Ba1 S3 1_565 . 4_456 133.05(3) ?
Ba1 Ba1 S3 1_565 . 4_466 46.95(2) ?
Ba1 Ba1 Ba1 4_456 . 4_556 148.45(3) ?
Ba1 Ba1 Ba2 4_456 . . 123.25(3) ?
Ba1 Ba1 Ba2 4_456 . 3_646 65.22(2) ?
Ba1 Ba1 Ba2 4_456 . 3_656 65.22(2) ?
Ba1 Ba1 Mn1 4_456 . 1_545 141.784(18) ?
Ba1 Ba1 Mn1 4_456 . . 141.784(18) ?
Ba1 Ba1 S1 4_456 . 4_456 61.65(4) ?
Ba1 Ba1 S2 4_456 . 1_545 108.61(4) ?
Ba1 Ba1 S2 4_456 . . 108.61(4) ?
Ba1 Ba1 S3 4_456 . 1_545 123.44(4) ?
Ba1 Ba1 S3 4_456 . . 123.44(4) ?
Ba1 Ba1 S3 4_456 . 4_456 43.89(3) ?
Ba1 Ba1 S3 4_456 . 4_466 43.89(3) ?
Ba1 Ba1 Ba2 4_556 . . 88.31(2) ?
Ba1 Ba1 Ba2 4_556 . 3_646 139.72(2) ?
Ba1 Ba1 Ba2 4_556 . 3_656 139.72(2) ?
Ba1 Ba1 Mn1 4_556 . 1_545 54.73(2) ?
Ba1 Ba1 Mn1 4_556 . . 54.73(2) ?
Ba1 Ba1 S1 4_556 . 4_456 86.80(4) ?
Ba1 Ba1 S2 4_556 . 1_545 94.73(4) ?
Ba1 Ba1 S2 4_556 . . 94.73(4) ?
Ba1 Ba1 S3 4_556 . 1_545 43.87(3) ?
Ba1 Ba1 S3 4_556 . . 43.87(3) ?
Ba1 Ba1 S3 4_556 . 4_456 132.64(3) ?
Ba1 Ba1 S3 4_556 . 4_466 132.64(3) ?
Ba2 Ba1 Ba2 . . 3_646 65.24(2) ?
Ba2 Ba1 Ba2 . . 3_656 65.24(2) ?
Ba2 Ba1 Mn1 . . 1_545 54.70(2) ?
Ba2 Ba1 Mn1 . . . 54.70(2) ?
Ba2 Ba1 S1 . . 4_456 175.11(4) ?
Ba2 Ba1 S2 . . 1_545 42.15(2) ?
Ba2 Ba1 S2 . . . 42.15(2) ?
Ba2 Ba1 S3 . . 1_545 95.70(4) ?
Ba2 Ba1 S3 . . . 95.70(4) ?
Ba2 Ba1 S3 . . 4_456 107.10(4) ?
Ba2 Ba1 S3 . . 4_466 107.10(4) ?
Ba2 Ba1 Ba2 3_646 . 3_656 56.347(14) ?
Ba2 Ba1 Mn1 3_646 . 1_545 85.00(3) ?
Ba2 Ba1 Mn1 3_646 . . 118.22(3) ?
Ba2 Ba1 S1 3_646 . 4_456 118.91(4) ?
Ba2 Ba1 S2 3_646 . 1_545 45.21(3) ?
Ba2 Ba1 S2 3_646 . . 85.50(3) ?
Ba2 Ba1 S3 3_646 . 1_545 106.32(3) ?
Ba2 Ba1 S3 3_646 . . 157.75(4) ?
Ba2 Ba1 S3 3_646 . 4_456 44.11(4) ?
Ba2 Ba1 S3 3_646 . 4_466 85.79(4) ?
Ba2 Ba1 Mn1 3_656 . 1_545 118.22(3) ?
Ba2 Ba1 Mn1 3_656 . . 85.00(3) ?
Ba2 Ba1 S1 3_656 . 4_456 118.91(4) ?
Ba2 Ba1 S2 3_656 . 1_545 85.50(3) ?
Ba2 Ba1 S2 3_656 . . 45.21(3) ?
Ba2 Ba1 S3 3_656 . 1_545 157.75(4) ?
Ba2 Ba1 S3 3_656 . . 106.32(3) ?
Ba2 Ba1 S3 3_656 . 4_456 85.79(4) ?
Ba2 Ba1 S3 3_656 . 4_466 44.11(4) ?
Mn1 Ba1 Mn1 1_545 . . 72.75(2) ?
Mn1 Ba1 S1 1_545 . 4_456 121.86(4) ?
Mn1 Ba1 S2 1_545 . 1_545 40.27(4) ?
Mn1 Ba1 S2 1_545 . . 91.33(4) ?
Mn1 Ba1 S3 1_545 . 1_545 41.12(4) ?
Mn1 Ba1 S3 1_545 . . 93.22(4) ?
Mn1 Ba1 S3 1_545 . 4_456 98.06(3) ?
Mn1 Ba1 S3 1_545 . 4_466 161.78(5) ?
Mn1 Ba1 S1 . . 4_456 121.86(4) ?
Mn1 Ba1 S2 . . 1_545 91.33(4) ?
Mn1 Ba1 S2 . . . 40.27(4) ?
Mn1 Ba1 S3 . . 1_545 93.22(4) ?
Mn1 Ba1 S3 . . . 41.12(4) ?
Mn1 Ba1 S3 . . 4_456 161.78(5) ?
Mn1 Ba1 S3 . . 4_466 98.06(3) ?
S1 Ba1 S2 4_456 . 1_545 138.39(2) ?
S1 Ba1 S2 4_456 . . 138.39(2) ?
S1 Ba1 S3 4_456 . 1_545 80.75(5) ?
S1 Ba1 S3 4_456 . . 80.75(5) ?
S1 Ba1 S3 4_456 . 4_456 76.35(4) ?
S1 Ba1 S3 4_456 . 4_466 76.35(4) ?
S2 Ba1 S2 1_545 . . 83.04(4) ?
S2 Ba1 S3 1_545 . 1_545 72.36(4) ?
S2 Ba1 S3 1_545 . . 126.99(5) ?
S2 Ba1 S3 1_545 . 4_456 72.29(4) ?
S2 Ba1 S3 1_545 . 4_466 126.92(5) ?
S2 Ba1 S3 . . 1_545 126.99(5) ?
S2 Ba1 S3 . . . 72.36(4) ?
S2 Ba1 S3 . . 4_456 126.92(5) ?
S2 Ba1 S3 . . 4_466 72.29(4) ?
S3 Ba1 S3 1_545 . . 86.08(4) ?
S3 Ba1 S3 1_545 . 4_456 89.39(3) ?
S3 Ba1 S3 1_545 . 4_466 157.08(6) ?
S3 Ba1 S3 . . 4_456 157.08(6) ?
S3 Ba1 S3 . . 4_466 89.39(3) ?
S3 Ba1 S3 4_456 . 4_466 86.10(4) ?
Ba1 Ba2 Ba1 . . 3_646 114.76(2) ?
Ba1 Ba2 Ba1 . . 3_656 114.76(2) ?
Ba1 Ba2 Ba2 . . 1_545 90.000(19) ?
Ba1 Ba2 Ba2 . . 1_565 90.000(19) ?
Ba1 Ba2 Mn1 . . 3_746 131.31(3) ?
Ba1 Ba2 S1 . . 3_746 119.02(4) ?
Ba1 Ba2 S1 . . 3_756 119.02(4) ?
Ba1 Ba2 S2 . . 1_545 44.98(3) ?
Ba1 Ba2 S2 . . . 44.98(3) ?
Ba1 Ba2 S2 . . 3_646 81.15(4) ?
Ba1 Ba2 S3 . . 2_664 153.30(4) ?
Ba1 Ba2 Ba1 3_646 . 3_656 56.347(14) ?
Ba1 Ba2 Ba2 3_646 . 1_545 61.826(16) ?
Ba1 Ba2 Ba2 3_646 . 1_565 118.17(2) ?
Ba1 Ba2 Mn1 3_646 . 3_746 107.82(3) ?
Ba1 Ba2 S1 3_646 . 3_746 86.25(3) ?
Ba1 Ba2 S1 3_646 . 3_756 123.70(4) ?
Ba1 Ba2 S2 3_646 . 1_545 83.19(3) ?
Ba1 Ba2 S2 3_646 . . 122.73(4) ?
Ba1 Ba2 S2 3_646 . 3_646 45.42(3) ?
Ba1 Ba2 S3 3_646 . 2_664 43.72(3) ?
Ba1 Ba2 Ba2 3_656 . 1_545 118.17(2) ?
Ba1 Ba2 Ba2 3_656 . 1_565 61.826(16) ?
Ba1 Ba2 Mn1 3_656 . 3_746 107.82(3) ?
Ba1 Ba2 S1 3_656 . 3_746 123.70(4) ?
Ba1 Ba2 S1 3_656 . 3_756 86.25(3) ?
Ba1 Ba2 S2 3_656 . 1_545 122.73(4) ?
Ba1 Ba2 S2 3_656 . . 83.19(3) ?
Ba1 Ba2 S2 3_656 . 3_646 45.42(3) ?
Ba1 Ba2 S3 3_656 . 2_664 43.72(3) ?
Ba2 Ba2 Ba2 1_545 . 1_565 180 ?
Ba2 Ba2 Mn1 1_545 . 3_746 90.000(17) ?
Ba2 Ba2 S1 1_545 . 3_746 48.95(2) ?
Ba2 Ba2 S1 1_545 . 3_756 131.05(3) ?
Ba2 Ba2 S2 1_545 . 1_545 45.72(3) ?
Ba2 Ba2 S2 1_545 . . 134.28(4) ?
Ba2 Ba2 S2 1_545 . 3_646 90.000(17) ?
Ba2 Ba2 S3 1_545 . 2_664 90.000(19) ?
Ba2 Ba2 Mn1 1_565 . 3_746 90.000(17) ?
Ba2 Ba2 S1 1_565 . 3_746 131.05(3) ?
Ba2 Ba2 S1 1_565 . 3_756 48.95(2) ?
Ba2 Ba2 S2 1_565 . 1_545 134.28(4) ?
Ba2 Ba2 S2 1_565 . . 45.72(3) ?
Ba2 Ba2 S2 1_565 . 3_646 90.000(17) ?
Ba2 Ba2 S3 1_565 . 2_664 90.000(19) ?
Mn1 Ba2 S1 3_746 . 3_746 41.07(2) ?
Mn1 Ba2 S1 3_746 . 3_756 41.07(2) ?
Mn1 Ba2 S2 3_746 . 1_545 123.34(4) ?
Mn1 Ba2 S2 3_746 . . 123.34(4) ?
Mn1 Ba2 S2 3_746 . 3_646 147.54(5) ?
Mn1 Ba2 S3 3_746 . 2_664 75.39(4) ?
S1 Ba2 S1 3_746 . 3_756 82.11(4) ?
S1 Ba2 S2 3_746 . 1_545 87.02(4) ?
S1 Ba2 S2 3_746 . . 149.90(6) ?
S1 Ba2 S2 3_746 . 3_646 130.18(4) ?
S1 Ba2 S3 3_746 . 2_664 79.99(4) ?
S1 Ba2 S2 3_756 . 1_545 149.90(6) ?
S1 Ba2 S2 3_756 . . 87.02(4) ?
S1 Ba2 S2 3_756 . 3_646 130.18(4) ?
S1 Ba2 S3 3_756 . 2_664 79.99(4) ?
S2 Ba2 S2 1_545 . . 88.57(4) ?
S2 Ba2 S2 1_545 . 3_646 77.44(4) ?
S2 Ba2 S3 1_545 . 2_664 125.63(4) ?
S2 Ba2 S2 . . 3_646 77.44(4) ?
S2 Ba2 S3 . . 2_664 125.63(4) ?
S2 Ba2 S3 3_646 . 2_664 72.16(5) ?
Ba1 Mn1 Ba1 . . 1_565 72.75(3) ?
Ba1 Mn1 Ba2 . . 3_756 143.378(16) ?
Ba1 Mn1 S1 . . . 83.26(4) ?
Ba1 Mn1 S1 . . 1_565 155.99(5) ?
Ba1 Mn1 S2 . . . 61.25(4) ?
Ba1 Mn1 S3 . . . 58.86(4) ?
Ba1 Mn1 Ba2 1_565 . 3_756 143.378(16) ?
Ba1 Mn1 S1 1_565 . . 155.99(5) ?
Ba1 Mn1 S1 1_565 . 1_565 83.26(4) ?
Ba1 Mn1 S2 1_565 . . 61.25(4) ?
Ba1 Mn1 S3 1_565 . . 58.86(4) ?
Ba2 Mn1 S1 3_756 . . 60.39(5) ?
Ba2 Mn1 S1 3_756 . 1_565 60.39(5) ?
Ba2 Mn1 S2 3_756 . . 131.24(7) ?
Ba2 Mn1 S3 3_756 . . 125.41(6) ?
S1 Mn1 S1 . . 1_565 120.71(7) ?
S1 Mn1 S2 . . . 108.00(6) ?
S1 Mn1 S3 . . . 107.73(6) ?
S1 Mn1 S2 1_565 . . 108.00(6) ?
S1 Mn1 S3 1_565 . . 107.73(6) ?
S2 Mn1 S3 . . . 103.35(8) ?
Ba1 S1 Ba2 4_556 . 3_746 97.51(5) ?
Ba1 S1 Ba2 4_556 . 3_756 97.51(5) ?
Ba1 S1 Mn1 4_556 . 1_545 83.20(5) ?
Ba1 S1 Mn1 4_556 . . 83.20(5) ?
Ba2 S1 Ba2 3_746 . 3_756 82.11(4) ?
Ba2 S1 Mn1 3_746 . 1_545 78.54(3) ?
Ba2 S1 Mn1 3_746 . . 160.55(6) ?
Ba2 S1 Mn1 3_756 . 1_545 160.55(6) ?
Ba2 S1 Mn1 3_756 . . 78.54(3) ?
Mn1 S1 Mn1 1_545 . . 120.71(8) ?
Ba1 S2 Ba1 . . 1_565 83.04(5) ?
Ba1 S2 Ba2 . . . 92.877(19) ?
Ba1 S2 Ba2 . . 1_565 167.38(7) ?
Ba1 S2 Ba2 . . 3_656 89.37(4) ?
Ba1 S2 Mn1 . . . 78.48(5) ?
Ba1 S2 Ba2 1_565 . . 167.38(7) ?
Ba1 S2 Ba2 1_565 . 1_565 92.877(19) ?
Ba1 S2 Ba2 1_565 . 3_656 89.37(4) ?
Ba1 S2 Mn1 1_565 . . 78.48(5) ?
Ba2 S2 Ba2 . . 1_565 88.57(5) ?
Ba2 S2 Ba2 . . 3_656 102.56(5) ?
Ba2 S2 Mn1 . . . 89.01(5) ?
Ba2 S2 Ba2 1_565 . 3_656 102.56(5) ?
Ba2 S2 Mn1 1_565 . . 89.01(5) ?
Ba2 S2 Mn1 3_656 . . 163.69(8) ?
Ba1 S3 Ba1 . . 1_565 86.08(5) ?
Ba1 S3 Ba1 . . 4_556 92.239(19) ?
Ba1 S3 Ba1 . . 4_566 166.13(7) ?
Ba1 S3 Ba2 . . 2_665 101.66(5) ?
Ba1 S3 Mn1 . . . 80.02(5) ?
Ba1 S3 Ba1 1_565 . 4_556 166.13(7) ?
Ba1 S3 Ba1 1_565 . 4_566 92.239(19) ?
Ba1 S3 Ba2 1_565 . 2_665 101.66(5) ?
Ba1 S3 Mn1 1_565 . . 80.02(5) ?
Ba1 S3 Ba1 4_556 . 4_566 86.10(5) ?
Ba1 S3 Ba2 4_556 . 2_665 92.17(5) ?
Ba1 S3 Mn1 4_556 . . 86.12(5) ?
Ba1 S3 Ba2 4_566 . 2_665 92.17(5) ?
Ba1 S3 Mn1 4_566 . . 86.12(5) ?
Ba2 S3 Mn1 2_665 . . 177.66(8) ?
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
_geom_bond_publ_flag
Ba1 Ba1 . 1_545 4.3415(2) ?
Ba1 Ba1 . 1_565 4.3415(2) ?
Ba1 Ba1 . 4_456 4.5847(13) ?
Ba1 Ba1 . 4_556 4.5847(13) ?
Ba1 Ba2 . . 4.6273(14) ?
Ba1 Ba2 . 3_646 4.5976(12) ?
Ba1 Ba2 . 3_656 4.5976(12) ?
Ba1 Mn1 . 1_545 3.6600(13) ?
Ba1 Mn1 . . 3.6600(13) ?
Ba1 S1 . 4_456 3.276(2) ?
Ba1 S2 . 1_545 3.2748(16) ?
Ba1 S2 . . 3.2748(16) ?
Ba1 S3 . 1_545 3.1807(15) ?
Ba1 S3 . . 3.1807(15) ?
Ba1 S3 . 4_456 3.1800(14) ?
Ba1 S3 . 4_466 3.1800(14) ?
Ba2 Ba2 . 1_545 4.3415(2) ?
Ba2 Ba2 . 1_565 4.3415(2) ?
Ba2 Mn1 . 3_746 3.7261(16) ?
Ba2 S1 . 3_746 3.3053(16) ?
Ba2 S1 . 3_756 3.3053(16) ?
Ba2 S2 . 1_545 3.1090(15) ?
Ba2 S2 . . 3.1090(15) ?
Ba2 S2 . 3_646 3.263(2) ?
Ba2 S3 . 2_664 3.202(2) ?
Mn1 S1 . . 2.4977(11) ?
Mn1 S1 . 1_565 2.4977(11) ?
Mn1 S2 . . 2.414(2) ?
Mn1 S3 . . 2.444(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
