data_NiPtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   141.42
_cell_angle_beta   141.42
_cell_angle_gamma   55.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPtSe
_chemical_formula_sum   'Ni1 Pt1 Se1'
_cell_volume   45.23
_cell_formula_units_Z   1
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  0.0  0.0  0.2  1.0
  Pt  Pt1  1  0.0  0.0  0.97  1.0
  Se  Se2  1  0.0  0.0  0.49  1.0

data_NiPtSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   117.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiPtSe
_chemical_formula_sum   'Ni2 Pt2 Se2'
_cell_volume   90.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.8  1.0
  Pt  Pt1  2  0.0  0.0  0.03  1.0
  Se  Se2  2  0.0  0.0  0.51  1.0

Ni Pt Se
Ni Pt Se 0 1 o o - 0 2 o o o 