#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017599.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9017599
loop_
_publ_author_name
'Bindi, L.'
'Voudouris, P.'
'Spry, P. G.'
_publ_section_title
;
 Structural role of tellurium in the minerals of the pearceite-polybasite group
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              419
_journal_page_last               428
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source
'Cycladic Blueschist Unit, Kallianou deposit, Evia Island, Greece'
_chemical_formula_sum            'Ag14.46 As0.42 Cu1.54 S9.67 Sb1.58 Te1.33'
_chemical_name_mineral           Polybasite
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.6122
_cell_length_b                   7.6122
_cell_length_c                   12.0954
_cell_formula_units_Z            1
_cell_volume                     606.976
_database_code_amcsd             0019922
_exptl_crystal_density_diffrn    6.460
_cod_data_source_file            inputs/fixed/downloads/18/18505.cif
_cod_data_source_block           18505
_cod_original_formula_sum        'Ag14.46 Cu1.54 (Sb1.58 As.42) S9.67 Te1.33'
_cod_database_code               9017599
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ag1 0.28560 0.14280 0.38950 0.68000 0.05430
Ag2 0.35000 0.17500 0.36240 0.23000 0.06800
Cu2 0.35000 0.17500 0.36240 0.09000 0.06800
Ag3 0.24500 0.36440 0.11940 0.29400 0.09400
Ag4 0.35200 0.31400 0.11830 0.45600 0.08700
Sb 0.33333 0.66667 0.40556 0.79000 0.02360
As 0.33333 0.66667 0.40556 0.21000 0.02360
Cu 0.00000 0.00000 0.00000 1.00000 0.03220
S1 0.00000 0.00000 0.18200 0.91000 0.03140
Te1 0.00000 0.00000 0.18200 0.09000 0.03140
S2 0.01470 0.50738 0.30760 1.00000 0.03950
S3 0.00000 0.00000 0.50000 0.83000 0.08800
Te3 0.00000 0.00000 0.50000 0.17000 0.08800
S4 0.66667 0.33333 0.01810 0.51000 0.04900
Te4 0.66667 0.33333 0.01810 0.49000 0.04900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019922
