data_[Nb1Pt1Se1I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.4414]
_cell_length_b [3.0656]
_cell_length_c [9.6344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbPtSeI]
_chemical_formula_sum '[Nb1 Pt1 Se1 I1]'
_cell_volume [101.5482]
_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  0.4850  0.0000  0.7231  1
  Pt  Pt1  1  0.0284  0.0000  0.9217  1
  Se  Se2  1  0.9703  0.5000  0.5755  1
  I  I3  1  0.4630  0.0000  0.1851  1
]