#------------------------------------------------------------------------------
#$Date: 2019-03-29 05:24:56 +0200 (Fri, 29 Mar 2019) $
#$Revision: 214414 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/83/2108392.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108392
loop_
_publ_author_name
'Herrmann, Markus Guido'
'Stoffel, Ralf Peter'
'K\"upers, Michael'
'Ait Haddouch, Mohammed'
'Eich, Andreas'
'Glazyrin, Konstantin'
'Grzechnik, Andrzej'
'Dronskowski, Richard'
'Friese, Karen'
_publ_section_title
;
 New insights on the GeSe<i>~{\?it x~</i>}Te~1{-~<i>x</i>} phase diagram
 from theory and experiment
;
_journal_coeditor_code           PS5075SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619001847
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'Ge Te'
_chemical_formula_sum            'Ge Te'
_chemical_formula_weight         200.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_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                   7.3690(18)
_cell_length_b                   3.9249(10)
_cell_length_c                   5.698(9)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.704
_cell_measurement_theta_min      2.573
_cell_volume                     164.8(3)
_computing_cell_refinement       Crysalis
_computing_data_collection       'software available at beamline'
_computing_data_reduction        'Crysalis and  Jana2006'
_computing_molecular_graphics    Vesta
_computing_structure_refinement  Jana2006
_computing_structure_solution    Sir2014
_diffrn_ambient_temperature      293
_diffrn_detector                 Perkin-Elmer
_diffrn_measured_fraction_theta_full 0.34
_diffrn_measured_fraction_theta_max 0.2
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'Extreme Conditions Beamline 02.2, PETRA III'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          Synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2905
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            135
_diffrn_reflns_theta_full        5.55
_diffrn_reflns_theta_max         13.87
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    10.388
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.0683
_exptl_crystal_F_000             336
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.40
_refine_ls_goodness_of_fit_ref   2.39
_refine_ls_number_constraints    0
_refine_ls_number_parameters     13
_refine_ls_number_reflns         86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0003
_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          0.0532
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                84
_reflns_number_total             86
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ps5075sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xa bc;-2yb;-2zac'
_cod_database_code               2108392
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
Ge1 Ge 0.0703(13) 0.25 0.8267(4) Uani 0.025(8) 4 1 d
Te1 Te 0.1716(5) 0.25 0.37428(19) Uani 0.019(3) 4 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
Ge1 Ge 0.04(3) 0.0167(9) 0.0194(17) 0 0.005(2) 0
Te1 Te 0.035(10) 0.0093(6) 0.0117(9) 0 -0.0009(7) 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge 0.1776 0.3558 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.3161 2.1857 '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_3
_geom_angle
Ge1 Ge1 Ge1 3_547 3_557 82.69(17)
Ge1 Ge1 Te1 3_547 . 137.36(7)
Ge1 Ge1 Te1 3_547 2_555 72.78(17)
Ge1 Ge1 Te1 3_547 2_565 130.4(2)
Ge1 Ge1 Te1 3_547 3_546 66.38(18)
Ge1 Ge1 Te1 3_547 3_556 119.8(4)
Ge1 Ge1 Te1 3_557 . 137.36(7)
Ge1 Ge1 Te1 3_557 2_555 130.4(2)
Ge1 Ge1 Te1 3_557 2_565 72.78(17)
Ge1 Ge1 Te1 3_557 3_546 119.8(4)
Ge1 Ge1 Te1 3_557 3_556 66.38(18)
Te1 Ge1 Te1 . 2_555 84.4(2)
Te1 Ge1 Te1 . 2_565 84.4(2)
Te1 Ge1 Te1 . 3_546 77.93(12)
Te1 Ge1 Te1 . 3_556 77.93(12)
Te1 Ge1 Te1 2_555 2_565 91.2(3)
Te1 Ge1 Te1 2_555 3_546 88.91(8)
Te1 Ge1 Te1 2_555 3_556 162.22(14)
Te1 Ge1 Te1 2_565 3_546 162.22(14)
Te1 Ge1 Te1 2_565 3_556 88.91(8)
Te1 Ge1 Te1 3_546 3_556 85.6(2)
Ge1 Te1 Ge1 . 2_554 106.70(15)
Ge1 Te1 Ge1 . 2_564 106.70(15)
Ge1 Te1 Ge1 . 3_546 102.1(2)
Ge1 Te1 Ge1 . 3_556 102.1(2)
Ge1 Te1 Ge1 2_554 2_564 91.2(2)
Ge1 Te1 Ge1 2_554 3_546 84.4(2)
Ge1 Te1 Ge1 2_554 3_556 150.92(11)
Ge1 Te1 Ge1 2_564 3_546 150.92(11)
Ge1 Te1 Ge1 2_564 3_556 84.4(2)
Ge1 Te1 Ge1 3_546 3_556 85.60(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ge1 Ge1 1_545 3.925(2)
Ge1 Ge1 1_565 3.925(2)
Ge1 Ge1 3_547 2.971(7)
Ge1 Ge1 3_557 2.971(7)
Ge1 Ge1 4_456 3.787(14)
Ge1 Ge1 4_556 3.787(14)
Ge1 Te1 . 2.684(9)
Ge1 Te1 1_556 3.208(10)
Ge1 Te1 2_555 2.746(7)
Ge1 Te1 2_565 2.746(7)
Ge1 Te1 3_546 2.888(7)
Ge1 Te1 3_556 2.888(7)
Ge1 Te1 4_456 3.396(10)
Te1 Te1 1_545 3.925(2)
Te1 Te1 1_565 3.925(2)
Te1 Te1 2_554 3.647(7)
Te1 Te1 2_555 3.647(7)
Te1 Te1 2_564 3.647(7)
Te1 Te1 2_565 3.647(7)
Te1 Te1 3_546 3.507(5)
Te1 Te1 3_556 3.507(5)
Te1 Te1 4_455 3.947(6)
Te1 Te1 4_555 3.947(6)
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
0 0 2 3548.12 2934.45 150.12 o
0 0 4 20450.70 20774.30 1061.79 o
0 1 1 865.39 1057.18 38.30 o
0 1 3 10713.50 10648.50 385.00 o
0 1 5 958.96 867.20 45.26 o
0 2 0 54311.60 66322.40 2392.88 o
0 2 2 2039.48 2051.60 74.49 o
0 2 4 14557.10 16909.90 864.62 o
0 2 6 1240.05 1323.50 68.90 o
0 3 1 575.11 654.62 33.99 o
0 3 3 5415.81 5919.23 213.99 o
0 3 5 741.24 725.69 38.78 o
0 4 0 18161.30 23992.00 1226.32 o
0 4 2 601.91 700.75 21.70 o
0 4 4 6466.42 6341.06 324.98 o
0 5 1 457.38 466.93 17.71 o
0 5 3 2067.41 2024.37 104.83 o
1 0 2 31498.80 31035.60 1585.90 o
1 0 3 751.70 628.34 22.98 o
1 0 4 811.46 720.13 26.45 o
1 0 5 4118.81 3833.60 138.53 o
1 0 6 4507.47 3989.56 204.47 o
1 0 8 74.06 81.86 8.88 o
1 1 2 19244.90 20788.40 753.07 o
1 1 3 2497.20 2421.01 70.50 o
1 1 4 2973.03 2510.27 91.13 o
1 1 5 4945.82 4756.59 137.38 o
1 1 6 760.19 702.14 20.96 o
1 1 7 1398.63 1347.60 49.37 o
1 2 1 139.78 124.88 5.14 o
1 2 2 19508.10 22442.70 811.84 o
1 2 3 401.93 361.60 13.93 o
1 2 4 535.81 492.01 18.80 o
1 2 5 2952.74 2984.54 108.88 o
1 2 6 3568.05 3498.40 127.51 o
1 2 8 56.21 45.16 9.80 o
1 3 1 3117.44 3333.92 99.36 o
1 3 2 8360.17 10673.80 386.05 o
1 3 3 1468.09 1621.09 59.23 o
1 3 4 1340.91 1294.69 47.63 o
1 3 5 2846.26 3047.26 110.89 o
1 3 6 524.33 513.15 20.27 o
1 3 7 968.10 1001.26 53.18 o
1 4 1 108.93 113.99 5.02 o
1 4 2 7492.08 9029.77 326.61 o
1 4 3 54.31 42.23 5.62 o
1 4 4 182.35 179.40 9.30 o
1 4 5 1267.59 1309.90 48.53 o
1 5 1 1238.67 1189.15 43.81 o
1 5 2 2561.93 2521.65 91.87 o
1 5 3 735.45 704.60 38.00 o
1 5 4 353.69 334.69 20.58 o
1 6 1 82.89 58.86 6.58 o
1 6 2 2521.91 2368.69 86.54 o
2 0 4 2336.43 2124.33 109.02 o
2 0 5 649.71 642.83 33.68 o
2 0 6 443.58 494.53 26.49 o
2 0 7 3221.49 3307.04 169.72 o
2 1 4 10968.40 10832.40 391.67 o
2 1 5 3217.48 3038.20 110.40 o
2 1 6 822.16 805.53 29.82 o
2 1 7 31.03 19.13 7.67 <
2 1 8 931.47 950.80 50.13 o
2 2 3 4540.56 3634.91 186.41 o
2 2 4 1759.18 1765.26 91.05 o
2 2 5 562.11 583.36 31.30 o
2 2 6 307.61 311.27 18.46 o
2 2 7 2512.72 2928.90 150.84 o
2 2 8 1226.24 1401.27 73.28 o
2 3 3 861.68 882.10 46.25 o
2 3 4 6028.94 6997.22 358.36 o
2 3 5 1796.98 1915.83 99.14 o
2 3 6 420.10 478.48 26.95 o
2 3 7 38.41 14.13 9.52 <
2 4 3 1979.37 1908.30 98.66 o
2 4 4 908.89 903.68 47.81 o
2 4 5 397.95 371.91 22.02 o
2 5 1 1647.33 1268.35 65.65 o
2 5 3 375.40 311.02 19.12 o
2 5 4 2447.85 2377.20 122.92 o
3 0 7 1637.54 1720.46 88.82 o
3 0 8 128.71 110.12 10.24 o
3 1 6 5109.01 5170.52 187.57 o
3 1 9 109.45 134.05 11.93 o
3 2 6 145.10 168.70 8.09 o
3 2 7 1347.74 1486.12 77.42 o