#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/33/7113354.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_7113354
loop_
_publ_author_name
'Poudeu, Pierre F. P.'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Design in solid state chemistry based on phase homologies. Sb4Te3 and
 Sb8Te9 as new members of the series (Sb2Te3)m.(Sb2)n.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2672
_journal_page_last               2674
_journal_paper_doi               10.1039/b500695c
_journal_year                    2005
_chemical_formula_sum            'Sb8 Te9'
_chemical_formula_weight         2122.4
_chemical_melting_point          813.15
_chemical_name_systematic
;
antimony telluride (8/9)
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.2738(5)
_cell_length_b                   4.2738(5)
_cell_length_c                   102.69(2)
_cell_measurement_reflns_used    6155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      0.59
_cell_volume                     1624.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond (Brandenburg, 1995)'
_computing_publication_material  'SHELXL-97 and Diamond'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0205
_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       131
_diffrn_reflns_limit_l_min       -131
_diffrn_reflns_number            6155
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         0.59
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    21.682
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
The absorption correction was based on 903 unique reflections
using the SADABS program. Sheldric, G. M. (1996). SADABS. Bruker Area
Detector
Absorption Correction Software. University of Gottingen, Germany.
;
_exptl_crystal_colour            silver-like
_exptl_crystal_density_diffrn    6.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          none
_exptl_crystal_size_mid          none
_exptl_crystal_size_min          none
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.00043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0292
_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)+(0.0168P)²+63.2276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                528
_reflns_number_total             623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500695c.txt
_cod_data_source_block           Sb8Te9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '540\%' was changed to '813.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Trigonal' changed to
'trigonal' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1624.4(5)
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7113354
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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
Sb1 Sb 0.0000 0.0000 0.118145(10) 0.0247(3) Uani 1 6 d S
Sb2 Sb 0.6667 0.3333 0.159135(9) 0.0174(3) Uani 1 6 d S
Sb3 Sb -0.6667 0.6667 0.079169(11) 0.0249(3) Uani 1 6 d S
Sb4 Sb 0.3333 0.6667 0.019419(10) 0.0217(3) Uani 1 6 d S
Te1 Te 0.3333 0.6667 0.134887(9) 0.0166(3) Uani 1 6 d S
Te2 Te -0.3333 0.3333 0.098920(8) 0.0148(3) Uani 1 6 d S
Te3 Te 0.6667 0.3333 0.036000(8) 0.0167(3) Uani 1 6 d S
Te4 Te 0.0000 0.0000 0.0000 0.0142(3) Uani 1 12 d S
Te5 Te 0.0000 0.0000 0.062689(9) 0.0176(3) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
_geom_angle_publ_flag
Te1 Sb1 Te1 90.56(3) 1_545 . yes
Te1 Sb1 Te1 90.56(3) 1_545 1_445 yes
Te1 Sb1 Te1 90.56(3) . 1_445 yes
Te1 Sb1 Te2 176.20(4) 1_545 . yes
Te1 Sb1 Te2 92.109(17) . . yes
Te1 Sb1 Te2 92.109(17) 1_445 . yes
Te1 Sb1 Te2 92.109(16) 1_545 1_545 yes
Te1 Sb1 Te2 176.20(4) . 1_545 yes
Te1 Sb1 Te2 92.109(16) 1_445 1_545 yes
Te2 Sb1 Te2 85.10(3) . 1_545 yes
Te1 Sb1 Te2 92.109(17) 1_545 1_655 yes
Te1 Sb1 Te2 92.109(17) . 1_655 yes
Te1 Sb1 Te2 176.20(4) 1_445 1_655 yes
Te2 Sb1 Te2 85.10(3) . 1_655 yes
Te2 Sb1 Te2 85.10(3) 1_545 1_655 yes
Sb2 Sb2 Sb2 94.40(4) 25_655 25_665 yes
Sb2 Sb2 Sb2 94.40(4) 25_655 25 yes
Sb2 Sb2 Sb2 94.40(4) 25_665 25 yes
Sb2 Sb2 Te1 94.54(2) 25_655 1_545 yes
Sb2 Sb2 Te1 166.83(4) 25_665 1_545 yes
Sb2 Sb2 Te1 94.54(2) 25 1_545 yes
Sb2 Sb2 Te1 94.54(2) 25_655 1_655 yes
Sb2 Sb2 Te1 94.54(2) 25_665 1_655 yes
Sb2 Sb2 Te1 166.83(4) 25 1_655 yes
Te1 Sb2 Te1 75.12(3) 1_545 1_655 yes
Sb2 Sb2 Te1 166.83(4) 25_655 . yes
Sb2 Sb2 Te1 94.54(2) 25_665 . yes
Sb2 Sb2 Te1 94.54(2) 25 . yes
Te1 Sb2 Te1 75.12(3) 1_545 . yes
Te1 Sb2 Te1 75.12(3) 1_655 . yes
Te5 Sb3 Te5 91.15(3) 1_455 1_465 yes
Te5 Sb3 Te5 91.15(3) 1_455 1_565 yes
Te5 Sb3 Te5 91.15(3) 1_465 1_565 yes
Te5 Sb3 Te2 175.03(3) 1_455 1_565 yes
Te5 Sb3 Te2 92.329(16) 1_465 1_565 yes
Te5 Sb3 Te2 92.329(16) 1_565 1_565 yes
Te5 Sb3 Te2 92.329(16) 1_455 1_455 yes
Te5 Sb3 Te2 92.329(16) 1_465 1_455 yes
Te5 Sb3 Te2 175.03(3) 1_565 1_455 yes
Te2 Sb3 Te2 83.98(3) 1_565 1_455 yes
Te5 Sb3 Te2 92.329(16) 1_455 . yes
Te5 Sb3 Te2 175.03(3) 1_465 . yes
Te5 Sb3 Te2 92.329(16) 1_565 . yes
Te2 Sb3 Te2 83.98(3) 1_565 . yes
Te2 Sb3 Te2 83.98(3) 1_455 . yes
Te3 Sb4 Te3 90.93(3) 1_565 1_455 yes
Te3 Sb4 Te3 90.93(3) 1_565 . yes
Te3 Sb4 Te3 90.93(3) 1_455 . yes
Te3 Sb4 Te4 175.66(3) 1_565 . yes
Te3 Sb4 Te4 92.115(14) 1_455 . yes
Te3 Sb4 Te4 92.115(14) . . yes
Te3 Sb4 Te4 92.115(14) 1_565 1_565 yes
Te3 Sb4 Te4 92.115(14) 1_455 1_565 yes
Te3 Sb4 Te4 175.66(3) . 1_565 yes
Te4 Sb4 Te4 84.69(2) . 1_565 yes
Te3 Sb4 Te4 92.115(14) 1_565 1_665 yes
Te3 Sb4 Te4 175.66(3) 1_455 1_665 yes
Te3 Sb4 Te4 92.115(14) . 1_665 yes
Te4 Sb4 Te4 84.69(2) . 1_665 yes
Te4 Sb4 Te4 84.69(2) 1_565 1_665 yes
Sb1 Te1 Sb1 90.56(3) . 1_565 no
Sb1 Te1 Sb1 90.56(3) . 1_665 no
Sb1 Te1 Sb1 90.56(3) 1_565 1_665 no
Sb1 Te1 Sb2 169.61(3) . 1_565 no
Sb1 Te1 Sb2 96.737(19) 1_565 1_565 no
Sb1 Te1 Sb2 96.737(19) 1_665 1_565 no
Sb1 Te1 Sb2 96.737(19) . 1_455 no
Sb1 Te1 Sb2 96.737(19) 1_565 1_455 no
Sb1 Te1 Sb2 169.61(3) 1_665 1_455 no
Sb2 Te1 Sb2 75.12(3) 1_565 1_455 no
Sb1 Te1 Sb2 96.737(19) . . no
Sb1 Te1 Sb2 169.61(3) 1_565 . no
Sb1 Te1 Sb2 96.737(19) 1_665 . no
Sb2 Te1 Sb2 75.12(3) 1_565 . no
Sb2 Te1 Sb2 75.12(3) 1_455 . no
Sb1 Te2 Sb1 85.10(3) 1_565 . no
Sb1 Te2 Sb1 85.10(3) 1_565 1_455 no
Sb1 Te2 Sb1 85.10(3) . 1_455 no
Sb1 Te2 Sb3 179.24(3) 1_565 1_545 no
Sb1 Te2 Sb3 95.46(2) . 1_545 no
Sb1 Te2 Sb3 95.456(19) 1_455 1_545 no
Sb1 Te2 Sb3 95.46(2) 1_565 1_655 no
Sb1 Te2 Sb3 95.46(2) . 1_655 no
Sb1 Te2 Sb3 179.24(3) 1_455 1_655 no
Sb3 Te2 Sb3 83.98(3) 1_545 1_655 no
Sb1 Te2 Sb3 95.456(19) 1_565 . no
Sb1 Te2 Sb3 179.24(3) . . no
Sb1 Te2 Sb3 95.46(2) 1_455 . no
Sb3 Te2 Sb3 83.98(3) 1_545 . no
Sb3 Te2 Sb3 83.98(3) 1_655 . no
Sb4 Te3 Sb4 90.93(3) 1_545 1_655 no
Sb4 Te3 Sb4 90.93(3) 1_545 . no
Sb4 Te3 Sb4 90.93(3) 1_655 . no
Sb4 Te3 Te5 166.60(3) 1_545 1_665 no
Sb4 Te3 Te5 98.437(19) 1_655 1_665 no
Sb4 Te3 Te5 98.437(19) . 1_665 no
Sb4 Te3 Te5 98.437(19) 1_545 1_655 no
Sb4 Te3 Te5 98.437(19) 1_655 1_655 no
Sb4 Te3 Te5 166.60(3) . 1_655 no
Te5 Te3 Te5 70.82(3) 1_665 1_655 no
Sb4 Te3 Te5 98.437(19) 1_545 . no
Sb4 Te3 Te5 166.60(3) 1_655 . no
Sb4 Te3 Te5 98.437(19) . . no
Te5 Te3 Te5 70.82(3) 1_665 . no
Te5 Te3 Te5 70.82(3) 1_655 . no
Sb4 Te4 Sb4 84.69(2) 19 19_565 no
Sb4 Te4 Sb4 95.31(2) 19 1_545 no
Sb4 Te4 Sb4 180.00(3) 19_565 1_545 no
Sb4 Te4 Sb4 180.00(3) 19 . no
Sb4 Te4 Sb4 95.31(2) 19_565 . no
Sb4 Te4 Sb4 84.69(2) 1_545 . no
Sb4 Te4 Sb4 84.69(2) 19 19_665 no
Sb4 Te4 Sb4 84.69(2) 19_565 19_665 no
Sb4 Te4 Sb4 95.31(2) 1_545 19_665 no
Sb4 Te4 Sb4 95.31(2) . 19_665 no
Sb4 Te4 Sb4 95.31(2) 19 1_445 no
Sb4 Te4 Sb4 95.31(2) 19_565 1_445 no
Sb4 Te4 Sb4 84.69(2) 1_545 1_445 no
Sb4 Te4 Sb4 84.69(2) . 1_445 no
Sb4 Te4 Sb4 180.00(3) 19_665 1_445 no
Sb3 Te5 Sb3 91.15(3) 1_655 1_645 no
Sb3 Te5 Sb3 91.15(3) 1_655 1_545 no
Sb3 Te5 Sb3 91.15(3) 1_645 1_545 no
Sb3 Te5 Te3 166.44(3) 1_655 1_445 no
Sb3 Te5 Te3 98.307(19) 1_645 1_445 no
Sb3 Te5 Te3 98.307(19) 1_545 1_445 no
Sb3 Te5 Te3 98.307(19) 1_655 1_455 no
Sb3 Te5 Te3 166.44(3) 1_645 1_455 no
Sb3 Te5 Te3 98.307(19) 1_545 1_455 no
Te3 Te5 Te3 70.82(3) 1_445 1_455 no
Sb3 Te5 Te3 98.307(19) 1_655 . no
Sb3 Te5 Te3 98.307(19) 1_645 . no
Sb3 Te5 Te3 166.44(3) 1_545 . no
Te3 Te5 Te3 70.82(3) 1_445 . no
Te3 Te5 Te3 70.82(3) 1_455 . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Te1 3.0073(9) 1_545 yes
Sb1 Te1 3.0073(9) . yes
Sb1 Te1 3.0073(9) 1_445 yes
Sb1 Te2 3.1600(9) . yes
Sb1 Te2 3.1600(9) 1_545 yes
Sb1 Te2 3.1600(9) 1_655 yes
Sb2 Sb2 2.9123(11) 25_655 yes
Sb2 Sb2 2.9124(11) 25_665 yes
Sb2 Sb2 2.9124(11) 25 yes
Sb2 Te1 3.5055(10) 1_545 no
Sb2 Te1 3.5055(10) 1_655 no
Sb2 Te1 3.5055(10) . no
Sb3 Te5 2.9921(8) 1_455 yes
Sb3 Te5 2.9921(8) 1_465 yes
Sb3 Te5 2.9921(8) 1_565 yes
Sb3 Te2 3.1941(9) 1_565 yes
Sb3 Te2 3.1941(9) 1_455 yes
Sb3 Te2 3.1941(9) . yes
Sb4 Te3 2.9979(8) 1_565 yes
Sb4 Te3 2.9979(8) 1_455 yes
Sb4 Te3 2.9979(8) . yes
Sb4 Te4 3.1725(7) . yes
Sb4 Te4 3.1725(7) 1_565 yes
Sb4 Te4 3.1725(7) 1_665 yes
Te1 Sb1 3.0073(9) 1_565 yes
Te1 Sb1 3.0073(9) 1_665 yes
Te1 Sb2 3.5055(10) 1_565 no
Te1 Sb2 3.5055(10) 1_455 no
Te2 Sb1 3.1600(9) 1_565 yes
Te2 Sb1 3.1600(9) 1_455 yes
Te2 Sb3 3.1941(9) 1_545 yes
Te2 Sb3 3.1941(9) 1_655 yes
Te3 Sb4 2.9979(8) 1_545 yes
Te3 Sb4 2.9979(8) 1_655 yes
Te3 Te5 3.6878(11) 1_665 no
Te3 Te5 3.6878(11) 1_655 no
Te3 Te5 3.6878(11) . no
Te4 Sb4 3.1725(7) 19 yes
Te4 Sb4 3.1725(7) 19_565 yes
Te4 Sb4 3.1725(7) 1_545 yes
Te4 Sb4 3.1725(7) 19_665 yes
Te4 Sb4 3.1725(7) 1_445 yes
Te5 Sb3 2.9921(8) 1_655 yes
Te5 Sb3 2.9921(8) 1_645 yes
Te5 Sb3 2.9921(8) 1_545 yes
Te5 Te3 3.6878(11) 1_445 no
Te5 Te3 3.6878(11) 1_455 no
