data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiS2
_chemical_formula_sum   'Ni4 S8'
_cell_volume   212.17
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ni  Ni0  1  0.18  0.18  0.18  1.0
  Ni  Ni1  1  0.55  0.18  0.55  1.0
  Ni  Ni2  1  0.18  0.55  0.55  1.0
  Ni  Ni3  1  0.55  0.55  0.18  1.0
  S  S4  1  0.03  0.44  0.03  1.0
  S  S5  1  0.44  0.44  0.44  1.0
  S  S6  1  0.03  0.03  0.44  1.0
  S  S7  1  0.44  0.03  0.03  1.0
  S  S8  1  0.4  0.4  0.4  1.0
  S  S9  1  0.8  0.4  0.8  1.0
  S  S10  1  0.4  0.8  0.8  1.0
  S  S11  1  0.8  0.8  0.4  1.0

data_NiS2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   16.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiS2
_chemical_formula_sum   'Ni12 S24'
_cell_volume   636.51
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ni  Ni0  9  0.21  0.42  0.24  1.0
  Ni  Ni1  3  0.0  0.0  0.82  1.0
  S  S2  9  0.06  0.53  0.5  1.0
  S  S3  9  0.2  0.4  1.0  1.0
  S  S4  3  0.0  0.0  0.56  1.0
  S  S5  3  0.0  0.0  0.6  1.0

Ni Ni Ni Ni S S S S S S S S