#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000566.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_9000566
loop_
_publ_author_name
'Bayliss, P.'
_publ_section_title
;
 Crystal structure refinement of arsenian ullmannite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              369
_journal_page_last               373
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'As0.195 Bi0.02 Co0.06 Ni1.94 S1.97 Sb1.815'
_chemical_name_mineral           Ullmannite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.886
_cell_length_b                   5.886
_cell_length_c                   5.886
_cell_volume                     203.920
_database_code_amcsd             0000577
_exptl_crystal_density_diffrn    6.846
_cod_original_formula_sum        '(Ni1.94 Co.06) S1.97 As.195 Sb1.815 Bi.02'
_cod_database_code               9000566
loop_
_space_group_symop_operation_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1 -0.01740 -0.01620 -0.01790 0.97000
Co1 -0.01740 -0.01620 -0.01790 0.03000
Ni2 0.51650 0.01840 0.48410 0.97000
Co2 0.51650 0.01840 0.48410 0.03000
Ni3 0.48110 0.51700 0.01640 0.97000
Co3 0.48110 0.51700 0.01640 0.03000
Ni4 0.01630 0.48330 0.51710 0.97000
Co4 0.01630 0.48330 0.51710 0.03000
S1 0.38180 0.38290 0.38150 0.99000
As1_1 0.38180 0.38290 0.38150 0.01000
S2 0.12000 0.62000 0.88160 1.00000
S3 0.88160 0.11930 0.61860 0.95000
As3_1 0.88160 0.11930 0.61860 0.05000
S4 0.61890 0.88350 0.11850 1.00000
Sb1 0.62490 0.62660 0.62590 0.96000
As1_2 0.62490 0.62660 0.62590 0.04000
Sb2 0.87360 0.37440 0.12550 0.91000
As2 0.87360 0.37440 0.12550 0.06000
Bi2 0.87360 0.37440 0.12550 0.03000
Sb3 0.12560 0.87480 0.37430 0.96000
As3_2 0.12560 0.87480 0.37430 0.03000
Bi3 0.12560 0.87480 0.37430 0.01000
Sb4 0.37440 0.12620 0.87450 0.80000
As4 0.37440 0.12620 0.87450 0.20000
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_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:04+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'As1'  converted to 'As1_1'
duplicated label 'As1' at index 15 converted to 'As1_2'
the first duplicated label 'As3'  converted to 'As3_1'
duplicated label 'As3' at index 20 converted to 'As3_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000577
