data_global
_chemical_name_mineral 'Cattierite'
loop_
_publ_author_name
'Nowack E'
'Schwarzenbach D'
'Hahn T'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 47 
_journal_year 1991
_journal_page_first 650
_journal_page_last 659
_publ_section_title
;
 Charge densities in CoS2 and NiS2 (pyrite structure)
 Note: multipole model
;
_database_code_amcsd 0009852
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Co S2'
_cell_length_a 5.5385
_cell_length_b 5.5385
_cell_length_c 5.5385
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 169.893
_exptl_crystal_density_diffrn      4.811
_symmetry_space_group_name_H-M 'P a 3'
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'
  '-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
Co   0.00000   0.00000   0.00000
S   0.38987   0.38987   0.38987
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
Co 0.00432 0.00432 0.00432 -0.00002 -0.00002 -0.00002
S 0.00446 0.00446 0.00446 -0.00010 -0.00010 -0.00010