data_NiS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   2.93
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiS
_chemical_formula_sum   'Ni2 S2'
_cell_volume   50.32
_cell_formula_units_Z   2
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  0.09  0.46  0.07  1.0
  Ni  Ni1  1  0.03  0.46  0.11  1.0
  S  S2  1  0.03  0.0  0.13  1.0
  S  S3  1  0.09  0.0  0.05  1.0

data_NiS
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.11
_cell_length_b   2.93
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   NiS
_chemical_formula_sum   'Ni2 S2'
_cell_volume   50.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.03  0.46  0.98  1.0
  S  S1  2  0.03  0.0  0.96  1.0

Ni Ni S S
Ni Ni S S 0 1 o o o 2 3 o o o 