#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/75/9007574.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_9007574
loop_
_publ_author_name
'Childs, J. D.'
'Hall, S. R.'
_publ_section_title
;
 The crystal structure of braggite, (Pt,Pd,Ni)S
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1446
_journal_page_last               1451
_journal_paper_doi               10.1107/S056774087300470X
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source
'Potgietersrust district, Transvaal, South Africa'
_chemical_formula_sum            'Ni0.5 Pd Pt2.5 S4'
_chemical_name_mineral           Braggite
_space_group_IT_number           84
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.380
_cell_length_b                   6.380
_cell_length_c                   6.570
_cell_formula_units_Z            2
_cell_volume                     267.428
_database_code_amcsd             0009481
_exptl_crystal_density_diffrn    9.335
_cod_original_formula_sum        'Pd (Pt2.5 Ni.5) S4'
_cod_database_code               9007574
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x,1/2-z
-y,x,1/2+z
x,y,-z
-x,-y,z
-y,x,1/2-z
y,-x,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd 0.00300 0.00260 0.00310 -0.00080 0.00000 0.00000
Pt1 0.00210 0.00210 0.00650 0.00000 0.00000 0.00000
Ni1 0.00210 0.00210 0.00650 0.00000 0.00000 0.00000
Pt2 0.00450 0.00320 0.00420 -0.00030 0.00000 0.00000
Ni2 0.00450 0.00320 0.00420 -0.00030 0.00000 0.00000
S 0.00520 0.00480 0.00450 -0.00040 -0.00110 0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd 0.00000 0.50000 0.50000 1.00000
Pt1 0.00000 0.00000 0.25000 0.83330
Ni1 0.00000 0.00000 0.25000 0.16670
Pt2 0.25720 0.46670 0.00000 0.83330
Ni2 0.25720 0.46670 0.00000 0.16670
S 0.31210 0.19030 0.22670 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009481
