data_9004079
_chemical_name 'Millerite'
loop_
_publ_author_name
'Rajamani V'
'Prewitt C T'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 12
_journal_year 1974
_journal_page_first 253
_journal_page_last 257
_publ_section_title
;
 The crystal structure of millerite
;
_chemical_formula_sum 'Ni S'
_cell_length_a 9.6190
_cell_length_b 9.6190
_cell_length_c 3.1499
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 252.399
_symmetry_space_group_name_H-M 'R 3 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Ni  -0.08781   0.08781   0.08800   0.00671
S   0.11240  -0.11240   0.61640   0.00709