data_[Bi4Ir4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6297]
_cell_length_b [6.3925]
_cell_length_c [6.6418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiIrSe]
_chemical_formula_sum '[Bi4 Ir4 Se4]'
_cell_volume [272.2495]
_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  0.1441  0.6325  0.3586  1.0
  Ir  Ir1  4  0.2680  0.0143  0.2569  1.0
  Se  Se2  4  0.3603  0.1269  0.6405  1.0
]