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#$Date: 2023-12-07 13:46:29 +0200 (Thu, 07 Dec 2023) $
#$Revision: 288125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312330.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_2312330
loop_
_publ_author_name
'Yao, Jie'
'Ciobanu, Cristiana L.'
'Cook, Nigel J.'
'Ehrig, Kathy'
_publ_section_title
;
 Ab initio crystal structures and relative phase stabilities for the
 aleksite series,
 PbₙBi₄Te₄Sₙ₊₂.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.1107/S2052520623008776
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Bi4 Pb8 S10 Te4'
_chemical_formula_weight         3324.57
_chemical_name_mineral           Unnamed
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.24478
_cell_length_b                   4.24478
_cell_length_c                   71.45943
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     1115.066
_computing_cell_refinement       'Vienna Ab Initio Simulation Package (VASP)'
_computing_structure_solution    'Vienna Ab Initio Simulation Package (VASP)'
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_cod_data_source_file            dk5122sup1.cif
_cod_data_source_block           VII
_cod_depositor_comments
'Adding full bibliography for 2312324--2312332.cif.'
_cod_original_cell_volume        1115.068
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Pb8 Bi4 Te4 S10'
_cod_database_code               2312330
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
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+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-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+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-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+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi1 Bi 6 0.00000 0.00000 0.54632 1.00000
Pb1 Pb 6 0.00000 0.00000 -0.07188 1.00000
Pb2 Pb 6 0.00000 0.00000 0.30940 1.00000
Te1 Te 6 0.00000 0.00000 0.85456 1.00000
S1 S 6 0.00000 0.00000 0.23765 1.00000
S2 S 6 0.00000 0.00000 0.61879 1.00000
S3 S 3 0.00000 0.00000 0.00000 1.00000
