data_[Nb1Pt5]
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
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [4.7157]
_cell_length_b [4.7157]
_cell_length_c [17.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [NbPt5]
_chemical_formula_sum '[Nb1 Pt5]'
_cell_volume [335.7169]
_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  0.0000  0.0000  0.5589  1
  Pt  Pt1  3  0.0000  0.6692  0.4324  1
  Pt  Pt2  2  0.3333  0.6667  0.5719  1
]