data_NbPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   144.72
_cell_angle_beta   144.35
_cell_angle_gamma   51.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPtSe2
_chemical_formula_sum   'Nb1 Pt1 Se2'
_cell_volume   90.47
_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  0.0  0.0  0.83  1.0
  Se  Se2  1  0.96  0.0  0.07  1.0
  Se  Se3  1  0.0  0.98  0.77  1.0

data_NbPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.96
_cell_length_c   6.46
_cell_angle_alpha   107.83
_cell_angle_beta   107.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPtSe2
_chemical_formula_sum   'Nb1 Pt1 Se2'
_cell_volume   90.47
_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  0.0  0.83  0.83  1.0
  Se  Se2  1  0.0  0.07  0.11  1.0
  Se  Se3  1  0.02  0.79  0.79  1.0

Nb Pt Se Se