data_global
_chemical_name_mineral 'Vaesite'
loop_
_publ_author_name
'Nowack E'
'Schwarzenbach D'
'Gonschorek W'
'Hahn T'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 186 
_journal_year 1989
_journal_page_first 213
_journal_page_last 215
_publ_section_title
;
 Deformationsdichten in CoS2 und NiS2 mit pyritstruktur
 Note: T = 295 K
;
_database_code_amcsd 0010990
_chemical_formula_sum 'Ni S2'
_cell_length_a 5.6865
_cell_length_b 5.6865
_cell_length_c 5.6865
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 183.880
_exptl_crystal_density_diffrn      4.437
_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
Ni   0.00000   0.00000   0.00000
S   0.39482   0.39482   0.39482
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
Ni 0.00570 0.00570 0.00570 0.00060 0.00060 0.00060
S 0.00490 0.00490 0.00490 -0.00006 -0.00006 -0.00006