#------------------------------------------------------------------------------
#$Date: 2021-04-29 10:33:25 +0300 (Thu, 29 Apr 2021) $
#$Revision: 264683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/22/1562239.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_1562239
loop_
_publ_author_name
'Rosenthal, Tobias'
'Welzmiller, Simon'
'Neudert, Lukas'
'Urban, Philipp'
'Fitch, Andy'
'Oeckler, Oliver'
_publ_section_title
;
 Novel superstructure of the rocksalt type and element distribution in
 germanium tin antimony tellurides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              108
_journal_page_last               117
_journal_paper_doi               10.1016/j.jssc.2014.07.014
_journal_volume                  219
_journal_year                    2014
_chemical_formula_sum            'Ge3.26 Sb1.1 Sn1.1 Te6'
_chemical_formula_weight         1266.73
_chemical_name_common            'germanium tin antimony telluride'
_chemical_name_systematic
; 
 germanium tin antimony telluride (3.26/1.1/1.1/6) 
;
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.280(1)
_cell_length_b                   4.280(1)
_cell_length_c                   20.966(3)
_cell_measurement_reflns_used    1190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2.3
_cell_volume                     332.61(12)
_computing_cell_refinement       'IPDS software package (Stoe, 2002)'
_computing_data_collection       'IPDS software package (Stoe, 2002)'
_computing_data_reduction        'X-Area (Stoe, 2002)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5527
_diffrn_reflns_theta_full        21.89
_diffrn_reflns_theta_max         21.89
_diffrn_reflns_theta_min         2.30
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.838
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP, Bruker, 2001'
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    6.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             527.1
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.292
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.351
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                160
_reflns_number_total             389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-219-108.cif
_cod_data_source_block           opt_vierling_h5_2skalen
_cod_original_cell_volume        332.61(19)
_cod_original_formula_sum        'Ge3.26 Sb1.10 Sn1.10 Te6'
_cod_database_code               1562239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.3333 0.6667 0.08392(4) 0.0368(2) Uani 1 6 d S . .
Te2 Te 0.0000 0.0000 0.25214(4) 0.0383(3) Uani 1 6 d S . .
Te3 Te 0.6667 0.3333 0.42618(9) 0.0466(4) Uani 1 6 d S . .
Sb1 Sb 0.0000 0.0000 0.0000 0.0407(5) Uani 0.192(6) 12 d SP . .
Sn1 Sn 0.0000 0.0000 0.0000 0.0407(5) Uani 0.192(6) 12 d SP . .
Ge1 Ge 0.0000 0.0000 0.0000 0.0407(5) Uani 0.617(12) 12 d SP . .
Sb2 Sb 0.6667 0.3333 0.17303(7) 0.0431(4) Uani 0.193(5) 6 d SP . .
Sn2 Sn 0.6667 0.3333 0.17303(7) 0.0431(4) Uani 0.193(5) 6 d SP . .
Ge2 Ge 0.6667 0.3333 0.17303(7) 0.0431(4) Uani 0.615(10) 6 d SP . .
Sb3 Sb 0.3333 0.6667 0.35117(10) 0.0445(6) Uani 0.259(6) 6 d SP . .
Sn3 Sn 0.3333 0.6667 0.35117(10) 0.0445(6) Uani 0.259(6) 6 d SP . .
Ge3 Ge 0.3333 0.6667 0.35117(10) 0.0445(6) Uani 0.482(11) 6 d SP . .
Ge4 Ge 1.0000 0.0000 0.4804(14) 0.214(13) Uiso 0.226(5) 6 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.3016 1.1903 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.9710 1.0960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -1.1587 0.9299 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Sb1 Te1 Ge1 89.74(2) . 1_565
Sb1 Te1 Sn1 89.74(2) . 1_565
Ge1 Te1 Sn1 0.0 1_565 1_565
Sb1 Te1 Sb1 89.74(2) . 1_565
Ge1 Te1 Sb1 0.0 1_565 1_565
Sn1 Te1 Sb1 0.0 1_565 1_565
Sb1 Te1 Ge1 89.74(2) . 1_665
Ge1 Te1 Ge1 89.74(2) 1_565 1_665
Sn1 Te1 Ge1 89.74(2) 1_565 1_665
Sb1 Te1 Ge1 89.74(2) 1_565 1_665
Sb1 Te1 Sb1 89.74(2) . 1_665
Ge1 Te1 Sb1 89.74(2) 1_565 1_665
Sn1 Te1 Sb1 89.74(2) 1_565 1_665
Sb1 Te1 Sb1 89.74(2) 1_565 1_665
Ge1 Te1 Sb1 0.0 1_665 1_665
Sb1 Te1 Sn1 89.74(2) . 1_665
Ge1 Te1 Sn1 89.74(2) 1_565 1_665
Sn1 Te1 Sn1 89.74(2) 1_565 1_665
Sb1 Te1 Sn1 89.74(2) 1_565 1_665
Ge1 Te1 Sn1 0.0 1_665 1_665
Sb1 Te1 Sn1 0.0 1_665 1_665
Sb1 Te1 Sn2 178.36(4) . 1_565
Ge1 Te1 Sn2 91.427(19) 1_565 1_565
Sn1 Te1 Sn2 91.427(19) 1_565 1_565
Sb1 Te1 Sn2 91.427(19) 1_565 1_565
Ge1 Te1 Sn2 91.427(19) 1_665 1_565
Sb1 Te1 Sn2 91.427(19) 1_665 1_565
Sn1 Te1 Sn2 91.427(19) 1_665 1_565
Sb1 Te1 Sb2 178.36(4) . 1_565
Ge1 Te1 Sb2 91.427(19) 1_565 1_565
Sn1 Te1 Sb2 91.427(19) 1_565 1_565
Sb1 Te1 Sb2 91.427(19) 1_565 1_565
Ge1 Te1 Sb2 91.427(19) 1_665 1_565
Sb1 Te1 Sb2 91.427(19) 1_665 1_565
Sn1 Te1 Sb2 91.427(19) 1_665 1_565
Sn2 Te1 Sb2 0.00(5) 1_565 1_565
Sb1 Te1 Sn2 91.427(19) . 1_455
Ge1 Te1 Sn2 91.427(19) 1_565 1_455
Sn1 Te1 Sn2 91.427(19) 1_565 1_455
Sb1 Te1 Sn2 91.427(19) 1_565 1_455
Ge1 Te1 Sn2 178.36(4) 1_665 1_455
Sb1 Te1 Sn2 178.36(4) 1_665 1_455
Sn1 Te1 Sn2 178.36(4) 1_665 1_455
Sn2 Te1 Sn2 87.39(4) 1_565 1_455
Sb2 Te1 Sn2 87.39(4) 1_565 1_455
Ge2 Te2 Ge2 91.96(4) 1_455 1_445
Ge2 Te2 Sn2 0.00(5) 1_455 1_455
Ge2 Te2 Sn2 91.96(4) 1_445 1_455
Ge2 Te2 Sn2 91.96(4) 1_455 1_445
Ge2 Te2 Sn2 0.00(5) 1_445 1_445
Sn2 Te2 Sn2 91.96(4) 1_455 1_445
Ge2 Te2 Sb2 0.00(5) 1_455 1_455
Ge2 Te2 Sb2 91.96(4) 1_445 1_455
Sn2 Te2 Sb2 0.00(5) 1_455 1_455
Sn2 Te2 Sb2 91.96(4) 1_445 1_455
Ge2 Te2 Sb2 91.96(4) 1_455 1_445
Ge2 Te2 Sb2 0.00(5) 1_445 1_445
Sn2 Te2 Sb2 91.96(4) 1_455 1_445
Sn2 Te2 Sb2 0.00(5) 1_445 1_445
Sb2 Te2 Sb2 91.96(4) 1_455 1_445
Ge2 Te2 Sb2 91.96(4) 1_455 .
Ge2 Te2 Sb2 91.96(4) 1_445 .
Sn2 Te2 Sb2 91.96(4) 1_455 .
Sn2 Te2 Sb2 91.96(4) 1_445 .
Sb2 Te2 Sb2 91.96(4) 1_455 .
Sb2 Te2 Sb2 91.96(4) 1_445 .
Ge2 Te2 Sb3 92.33(2) 1_455 .
Ge2 Te2 Sb3 173.83(5) 1_445 .
Sn2 Te2 Sb3 92.33(2) 1_455 .
Sn2 Te2 Sb3 173.83(5) 1_445 .
Sb2 Te2 Sb3 92.33(2) 1_455 .
Sb2 Te2 Sb3 173.83(5) 1_445 .
Sb2 Te2 Sb3 92.33(2) . .
Ge2 Te2 Sn3 173.83(5) 1_455 1_545
Ge2 Te2 Sn3 92.33(2) 1_445 1_545
Sn2 Te2 Sn3 173.83(5) 1_455 1_545
Sn2 Te2 Sn3 92.33(2) 1_445 1_545
Sb2 Te2 Sn3 173.83(5) 1_455 1_545
Sb2 Te2 Sn3 92.33(2) 1_445 1_545
Sb2 Te2 Sn3 92.33(2) . 1_545
Sb3 Te2 Sn3 83.06(4) . 1_545
Ge4 Te3 Ge4 103.8(7) . 1_565
Ge4 Te3 Ge4 103.8(7) . 1_455
Ge4 Te3 Ge4 103.8(7) 1_565 1_455
Ge4 Te3 Ge3 80.9(4) . 1_545
Ge4 Te3 Ge3 172.2(6) 1_565 1_545
Ge4 Te3 Ge3 80.9(4) 1_455 1_545
Ge4 Te3 Sn3 80.9(4) . 1_545
Ge4 Te3 Sn3 172.2(6) 1_565 1_545
Ge4 Te3 Sn3 80.9(4) 1_455 1_545
Ge3 Te3 Sn3 0.0 1_545 1_545
Ge4 Te3 Sb3 80.9(4) . 1_545
Ge4 Te3 Sb3 172.2(6) 1_565 1_545
Ge4 Te3 Sb3 80.9(4) 1_455 1_545
Ge3 Te3 Sb3 0.0 1_545 1_545
Sn3 Te3 Sb3 0.0 1_545 1_545
Ge4 Te3 Ge3 80.9(4) . 1_655
Ge4 Te3 Ge3 80.9(4) 1_565 1_655
Ge4 Te3 Ge3 172.2(6) 1_455 1_655
Ge3 Te3 Ge3 93.87(3) 1_545 1_655
Sn3 Te3 Ge3 93.87(3) 1_545 1_655
Sb3 Te3 Ge3 93.87(3) 1_545 1_655
Ge4 Te3 Sb3 80.9(4) . 1_655
Ge4 Te3 Sb3 80.9(4) 1_565 1_655
Ge4 Te3 Sb3 172.2(6) 1_455 1_655
Ge3 Te3 Sb3 93.87(3) 1_545 1_655
Sn3 Te3 Sb3 93.87(3) 1_545 1_655
Sb3 Te3 Sb3 93.87(3) 1_545 1_655
Ge3 Te3 Sb3 0.00(7) 1_655 1_655
Ge4 Te3 Sn3 80.9(4) . 1_655
Ge4 Te3 Sn3 80.9(4) 1_565 1_655
Ge4 Te3 Sn3 172.2(6) 1_455 1_655
Ge3 Te3 Sn3 93.87(3) 1_545 1_655
Sn3 Te3 Sn3 93.87(3) 1_545 1_655
Sb3 Te3 Sn3 93.87(3) 1_545 1_655
Ge3 Te3 Sn3 0.00(7) 1_655 1_655
Sb3 Te3 Sn3 0.00(7) 1_655 1_655
Ge4 Te3 Sb3 172.2(6) . .
Ge4 Te3 Sb3 80.9(4) 1_565 .
Ge4 Te3 Sb3 80.9(4) 1_455 .
Ge3 Te3 Sb3 93.87(3) 1_545 .
Sn3 Te3 Sb3 93.87(3) 1_545 .
Sb3 Te3 Sb3 93.87(3) 1_545 .
Ge3 Te3 Sb3 93.87(3) 1_655 .
Sb3 Te3 Sb3 93.87(3) 1_655 .
Sn3 Te3 Sb3 93.87(3) 1_655 .
Te1 Sb1 Te1 180.00(3) 7 .
Te1 Sb1 Te1 89.74(2) 7 7_565
Te1 Sb1 Te1 90.26(2) . 7_565
Te1 Sb1 Te1 90.26(2) 7 1_545
Te1 Sb1 Te1 89.74(2) . 1_545
Te1 Sb1 Te1 180.00(3) 7_565 1_545
Te1 Sb1 Te1 89.74(2) 7 7_665
Te1 Sb1 Te1 90.26(2) . 7_665
Te1 Sb1 Te1 89.74(2) 7_565 7_665
Te1 Sb1 Te1 90.26(2) 1_545 7_665
Te1 Sb1 Te1 90.26(2) 7 1_445
Te1 Sb1 Te1 89.74(2) . 1_445
Te1 Sb1 Te1 90.26(2) 7_565 1_445
Te1 Sb1 Te1 89.74(2) 1_545 1_445
Te1 Sb1 Te1 180.00(3) 7_665 1_445
Te2 Sb2 Te2 91.96(4) 1_665 1_655
Te2 Sb2 Te2 91.96(4) 1_665 .
Te2 Sb2 Te2 91.96(4) 1_655 .
Te2 Sb2 Te1 176.78(6) 1_665 1_545
Te2 Sb2 Te1 90.283(15) 1_655 1_545
Te2 Sb2 Te1 90.283(15) . 1_545
Te2 Sb2 Te1 90.283(15) 1_665 1_655
Te2 Sb2 Te1 90.283(15) 1_655 1_655
Te2 Sb2 Te1 176.78(6) . 1_655
Te1 Sb2 Te1 87.39(4) 1_545 1_655
Te2 Sb2 Te1 90.283(15) 1_665 .
Te2 Sb2 Te1 176.78(6) 1_655 .
Te2 Sb2 Te1 90.283(15) . .
Te1 Sb2 Te1 87.39(4) 1_545 .
Te1 Sb2 Te1 87.39(4) 1_655 .
Te3 Sb3 Te3 93.87(3) 1_565 1_455
Te3 Sb3 Te3 93.87(3) 1_565 .
Te3 Sb3 Te3 93.87(3) 1_455 .
Te3 Sb3 Te2 172.43(4) 1_565 .
Te3 Sb3 Te2 91.29(2) 1_455 .
Te3 Sb3 Te2 91.29(2) . .
Te3 Sb3 Te2 91.29(2) 1_565 1_565
Te3 Sb3 Te2 91.29(2) 1_455 1_565
Te3 Sb3 Te2 172.43(4) . 1_565
Te2 Sb3 Te2 83.06(4) . 1_565
Te3 Sb3 Te2 91.29(2) 1_565 1_665
Te3 Sb3 Te2 172.43(4) 1_455 1_665
Te3 Sb3 Te2 91.29(2) . 1_665
Te2 Sb3 Te2 83.06(4) . 1_665
Te2 Sb3 Te2 83.06(4) 1_565 1_665
Ge4 Ge4 Te3 114.7(6) 7_756 .
Ge4 Ge4 Te3 114.7(6) 7_756 1_545
Te3 Ge4 Te3 103.8(7) . 1_545
Ge4 Ge4 Te3 114.7(6) 7_756 1_655
Te3 Ge4 Te3 103.8(7) . 1_655
Te3 Ge4 Te3 103.8(7) 1_545 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Sb1 3.0334(7) .
Te1 Ge1 3.0334(7) 1_565
Te1 Sn1 3.0334(7) 1_565
Te1 Sb1 3.0334(7) 1_565
Te1 Ge1 3.0334(7) 1_665
Te1 Sb1 3.0334(7) 1_665
Te1 Sn1 3.0334(7) 1_665
Te1 Sn2 3.0979(13) 1_565
Te1 Sb2 3.0979(13) 1_565
Te1 Sn2 3.0979(13) 1_455
Te2 Ge2 2.9761(11) 1_455
Te2 Ge2 2.9761(11) 1_445
Te2 Sn2 2.9761(11) 1_455
Te2 Sn2 2.9761(11) 1_445
Te2 Sb2 2.9761(11) 1_455
Te2 Sb2 2.9761(11) 1_445
Te2 Sb2 2.9761(11) .
Te2 Sb3 3.2276(13) .
Te2 Sn3 3.2276(13) 1_545
Te3 Ge4 2.720(12) .
Te3 Ge4 2.720(13) 1_565
Te3 Ge4 2.720(12) 1_455
Te3 Ge3 2.9291(9) 1_545
Te3 Sn3 2.9291(9) 1_545
Te3 Sb3 2.9291(9) 1_545
Te3 Ge3 2.9291(9) 1_655
Te3 Sb3 2.9291(9) 1_655
Te3 Sn3 2.9291(9) 1_655
Te3 Sb3 2.9291(9) .
Sb1 Te1 3.0334(7) 7
Sb1 Te1 3.0334(7) 7_565
Sb1 Te1 3.0334(7) 1_545
Sb1 Te1 3.0334(7) 7_665
Sb1 Te1 3.0334(7) 1_445
Sb2 Te2 2.9761(11) 1_665
Sb2 Te2 2.9761(11) 1_655
Sb2 Te1 3.0979(13) 1_545
Sb2 Te1 3.0979(13) 1_655
Sb3 Te3 2.9291(9) 1_565
Sb3 Te3 2.9291(9) 1_455
Sb3 Te2 3.2276(13) 1_565
Sb3 Te2 3.2276(13) 1_665
Ge4 Ge4 0.82(6) 7_756
Ge4 Te3 2.720(12) 1_545
Ge4 Te3 2.720(12) 1_655
