data_9004076
_chemical_name 'Pentlandite'
loop_
_publ_author_name
'Rajamani V'
'Prewitt C T'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 12
_journal_year 1973
_journal_page_first 178
_journal_page_last 187
_publ_section_title
;
 Crystal chemistry of natural pentlandite
 Locality: Frood Mine, Ontario, Canada
;
_chemical_formula_sum 'Fe3.98 Ni4.94 S8'
_cell_length_a 10.038
_cell_length_b 10.038
_cell_length_c 10.038
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1011.443
_symmetry_space_group_name_H-M 'F m 3 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'z,-x,y'
  'z,1/2-x,1/2+y'
  '1/2+z,-x,1/2+y'
  '1/2+z,1/2-x,y'
  '-y,z,-x'
  '-y,1/2+z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2-y,1/2+z,-x'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2-y,z'
  '-z,x,-y'
  '-z,1/2+x,1/2-y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2+x,-y'
  'y,-z,x'
  'y,1/2-z,1/2+x'
  '1/2+y,-z,1/2+x'
  '1/2+y,1/2-z,x'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  'x,-z,-y'
  'x,1/2-z,1/2-y'
  '1/2+x,-z,1/2-y'
  '1/2+x,1/2-z,-y'
  '-z,y,x'
  '-z,1/2+y,1/2+x'
  '1/2-z,y,1/2+x'
  '1/2-z,1/2+y,x'
  'y,-x,-z'
  'y,1/2-x,1/2-z'
  '1/2+y,-x,1/2-z'
  '1/2+y,1/2-x,-z'
  '-x,z,y'
  '-x,1/2+z,1/2+y'
  '1/2-x,z,1/2+y'
  '1/2-x,1/2+z,y'
  'z,-y,-x'
  'z,1/2-y,1/2-x'
  '1/2+z,-y,1/2-x'
  '1/2+z,1/2-y,-x'
  '-y,x,z'
  '-y,1/2+x,1/2+z'
  '1/2-y,x,1/2+z'
  '1/2-y,1/2+x,z'
  'x,z,y'
  'x,1/2+z,1/2+y'
  '1/2+x,z,1/2+y'
  '1/2+x,1/2+z,y'
  '-z,-y,-x'
  '-z,1/2-y,1/2-x'
  '1/2-z,-y,1/2-x'
  '1/2-z,1/2-y,-x'
  'y,x,z'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  '-x,-z,-y'
  '-x,1/2-z,1/2-y'
  '1/2-x,-z,1/2-y'
  '1/2-x,1/2-z,-y'
  'z,y,x'
  'z,1/2+y,1/2+x'
  '1/2+z,y,1/2+x'
  '1/2+z,1/2+y,x'
  '-y,-x,-z'
  '-y,1/2-x,1/2-z'
  '1/2-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  'z,x,-y'
  'z,1/2+x,1/2-y'
  '1/2+z,x,1/2-y'
  '1/2+z,1/2+x,-y'
  '-y,-z,x'
  '-y,1/2-z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2-y,1/2-z,x'
  'x,y,-z'
  'x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-z,-x,y'
  '-z,1/2-x,1/2+y'
  '1/2-z,-x,1/2+y'
  '1/2-z,1/2-x,y'
  'y,z,-x'
  'y,1/2+z,1/2-x'
  '1/2+y,z,1/2-x'
  '1/2+y,1/2+z,-x'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '-z,x,y'
  '-z,1/2+x,1/2+y'
  '1/2-z,x,1/2+y'
  '1/2-z,1/2+x,y'
  'y,-z,-x'
  'y,1/2-z,1/2-x'
  '1/2+y,-z,1/2-x'
  '1/2+y,1/2-z,-x'
  '-x,y,z'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2+y,z'
  'z,-x,-y'
  'z,1/2-x,1/2-y'
  '1/2+z,-x,1/2-y'
  '1/2+z,1/2-x,-y'
  '-y,z,x'
  '-y,1/2+z,1/2+x'
  '1/2-y,z,1/2+x'
  '1/2-y,1/2+z,x'
  'x,-y,-z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,z,-y'
  '-x,1/2+z,1/2-y'
  '1/2-x,z,1/2-y'
  '1/2-x,1/2+z,-y'
  'z,-y,x'
  'z,1/2-y,1/2+x'
  '1/2+z,-y,1/2+x'
  '1/2+z,1/2-y,x'
  '-y,x,-z'
  '-y,1/2+x,1/2-z'
  '1/2-y,x,1/2-z'
  '1/2-y,1/2+x,-z'
  'x,-z,y'
  'x,1/2-z,1/2+y'
  '1/2+x,-z,1/2+y'
  '1/2+x,1/2-z,y'
  '-z,y,-x'
  '-z,1/2+y,1/2-x'
  '1/2-z,y,1/2-x'
  '1/2-z,1/2+y,-x'
  'y,-x,z'
  'y,1/2-x,1/2+z'
  '1/2+y,-x,1/2+z'
  '1/2+y,1/2-x,z'
  '-x,-z,y'
  '-x,1/2-z,1/2+y'
  '1/2-x,-z,1/2+y'
  '1/2-x,1/2-z,y'
  'z,y,-x'
  'z,1/2+y,1/2-x'
  '1/2+z,y,1/2-x'
  '1/2+z,1/2+y,-x'
  '-y,-x,z'
  '-y,1/2-x,1/2+z'
  '1/2-y,-x,1/2+z'
  '1/2-y,1/2-x,z'
  'x,z,-y'
  'x,1/2+z,1/2-y'
  '1/2+x,z,1/2-y'
  '1/2+x,1/2+z,-y'
  '-z,-y,x'
  '-z,1/2-y,1/2+x'
  '1/2-z,-y,1/2+x'
  '1/2-z,1/2-y,x'
  'y,x,-z'
  'y,1/2+x,1/2-z'
  '1/2+y,x,1/2-z'
  '1/2+y,1/2+x,-z'
  '-z,-x,-y'
  '-z,1/2-x,1/2-y'
  '1/2-z,-x,1/2-y'
  '1/2-z,1/2-x,-y'
  'y,z,x'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  'z,x,y'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  '-y,-z,-x'
  '-y,1/2-z,1/2-x'
  '1/2-y,-z,1/2-x'
  '1/2-y,1/2-z,-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
FeMO   0.50000   0.50000   0.50000   0.70000   0.00697
NiMO   0.50000   0.50000   0.50000   0.30000   0.00697
NiMT   0.12608   0.12608   0.12608   0.58000   0.00532
FeMT   0.12608   0.12608   0.12608   0.41000   0.00532
S1   0.25000   0.25000   0.25000   1.00000   0.00735
S2   0.26320   0.00000   0.00000   1.00000   0.00532