#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010620.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_9010620
loop_
_publ_author_name
'Bindi, L.'
'Evain, M.'
'Menchetti, S.'
_publ_section_title
;Complex twinning, polytypism and disorder phenomena in the crystal structures
 of antimonpearceite and arsenpolybasite Locality: St. Joachimsthal, Bohemia,
 Czech Republic Sample: 221
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              321
_journal_page_last               333
_journal_paper_doi               10.2113/gscanmin.45.2.321
_journal_volume                  45
_journal_year                    2007
_chemical_compound_source        'St. Joachimsthal, Bohemia, Czech Republic'
_chemical_formula_sum            'Ag29.046 As4 Cu2.954 S22'
_chemical_name_mineral           Arsenpolybasite
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.9746
_cell_length_b                   14.9746
_cell_length_c                   11.9982
_cell_volume                     2330.007
_database_code_amcsd             0006141
_exptl_crystal_density_diffrn    6.166
_cod_original_formula_sum        'Ag29.046 Cu2.954 As4 S22'
_cod_database_code               9010620
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
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 0.36371 0.42908 0.10401 1.00000 0.03890
Ag2 0.09037 0.42152 0.13506 0.81300 0.05000
Cu2* 0.09040 0.42150 0.13510 0.18700 0.05000
Ag3 0.07803 0.15006 0.11754 0.86900 0.05690
Cu3* 0.07800 0.15010 0.11750 0.13100 0.05690
Ag4 0.57112 0.41821 0.11501 1.00000 0.05060
Ag5 0.34634 0.54688 0.39198 1.00000 0.04460
Ag6 0.26987 0.06958 0.39070 1.00000 0.05800
Ag7 0.13407 0.17634 0.37296 1.00000 0.05740
Ag8 0.52522 0.16860 0.37615 1.00000 0.06950
Ag9 0.10038 0.42134 0.39254 1.00000 0.04480
Ag10 0.38282 0.30734 0.36580 1.00000 0.08750
Cu1 0.00000 0.51201 0.50000 1.00000 0.02510
Cu2 0.00000 0.00000 0.50000 1.00000 0.03310
As1 0.33333 0.66667 0.09980 1.00000 0.02040
As2 0.33359 0.16003 0.09832 1.00000 0.01890
S1 0.27150 0.51500 0.19060 1.00000 0.02380
S2 -0.01023 0.24020 0.19810 1.00000 0.02640
S3 0.26180 0.24680 0.17770 1.00000 0.02660
S4 0.48390 0.24150 0.19220 1.00000 0.02670
S5 0.49380 0.50125 0.32031 1.00000 0.02260
S6 0.00000 0.00000 0.32010 1.00000 0.02370
S7 0.19530 0.34300 0.46279 1.00000 0.02740
S8 0.33333 0.66667 0.53930 1.00000 0.03060
S9 0.53240 0.53240 0.00000 1.00000 0.05290
S10 0.02480 0.02480 0.00000 0.33333 0.07000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:32+03:00
;Changed the following '_atom_site_aniso_label' values:
'Cu2'' -> 'Cu2*'
'Cu3'' -> 'Cu3*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006141
