data_NiPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.32
_cell_length_c   4.32
_cell_angle_alpha   69.28
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPtSe2
_chemical_formula_sum   'Ni1 Pt1 Se2'
_cell_volume   72.21
_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  0.58  1.0
  Pt  Pt1  1  0.07  0.0  0.19  1.0
  Se  Se2  1  0.0  0.0  0.61  1.0
  Se  Se3  1  0.07  0.0  0.4  1.0

data_NiPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.32
_cell_length_c   4.32
_cell_angle_alpha   110.72
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPtSe2
_chemical_formula_sum   'Ni1 Pt1 Se2'
_cell_volume   72.21
_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  0.42  1.0
  Pt  Pt1  1  0.93  0.0  0.81  1.0
  Se  Se2  1  0.0  0.0  0.39  1.0
  Se  Se3  1  0.93  0.0  0.6  1.0

Ni Pt Se Se