data_global
_chemical_name_mineral 'Braggite'
loop_
_publ_author_name
'Childs J D'
'Hall S R'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 29 
_journal_year 1973
_journal_page_first 1446
_journal_page_last 1451
_publ_section_title
;
 The crystal structure of braggite, (Pt,Pd,Ni)S
;
_database_code_amcsd 0009481
_chemical_compound_source 'Potgietersrust district, Transvaal, South Africa'
_chemical_formula_sum 'Pd (Pt2.5 Ni.5) S4'
_cell_length_a 6.380
_cell_length_b 6.380
_cell_length_c 6.570
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 267.428
_exptl_crystal_density_diffrn      9.335
_symmetry_space_group_name_H-M 'P 42/m'
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_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_
_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