#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/94/9009436.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_9009436
loop_
_publ_author_name
'Bayliss, P.'
'Stephenson, N. C.'
_publ_section_title
;
 The crystal structure of gersdorffite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              38
_journal_page_last               42
_journal_paper_doi               10.1180/minmag.1967.036.277.05
_journal_volume                  36
_journal_year                    1967
_chemical_compound_source        'Wolfsberg, Harz, Germany'
_chemical_formula_sum            'As0.82 Ni S1.18'
_chemical_name_mineral           Gersdorffite-P213
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6885
_cell_length_b                   5.6885
_cell_length_c                   5.6885
_cell_formula_units_Z            4
_cell_volume                     184.074
_database_code_amcsd             0014444
_exptl_crystal_density_diffrn    5.700
_cod_original_formula_sum        'Ni S1.18 As.82'
_cod_database_code               9009436
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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
Ni -0.00650 -0.00650 -0.00650 1.00000 0.01773
S1 0.38250 0.38250 0.38250 1.00000 0.01267
S2 0.61640 0.61640 0.61640 0.18000 0.02026
As2 0.61640 0.61640 0.61640 0.82000 0.02026
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014444
