data_[Bi4Pt4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3028]
_cell_length_b [4.0102]
_cell_length_c [6.7950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiPtSe]
_chemical_formula_sum '[Bi4 Pt4 Se4]'
_cell_volume [289.6040]
_cell_formula_units_Z [4]
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
[
  Bi  Bi0  4  0.1197  0.0000  0.7965  1.0
  Pt  Pt1  4  0.2438  0.0000  0.2680  1.0
  Se  Se2  4  0.1173  0.5000  0.2983  1.0
]