data_NbPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.36
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   100.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPtSe2
_chemical_formula_sum   'Nb1 Pt1 Se2'
_cell_volume   70.97
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.44  0.0  0.17  1.0
  Se  Se2  1  0.42  0.68  0.87  1.0
  Se  Se3  1  0.78  0.68  0.48  1.0

data_NbPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.36
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   100.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPtSe2
_chemical_formula_sum   'Nb1 Pt1 Se2'
_cell_volume   70.97
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.44  0.0  0.17  1.0
  Se  Se2  1  0.42  0.68  0.87  1.0
  Se  Se3  1  0.78  0.68  0.48  1.0

Nb Pt Se Se
Nb Pt Se Se 0 1 o o o 0 2 o - - 0 2 - - - 1 2 o - - 1 3 o o o 1 3 o - o 2 3 o o o 2 3 - o o 