data_[Bi4Ir4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2910]
_cell_length_b [6.6615]
_cell_length_c [7.1003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiIrI]
_chemical_formula_sum '[Bi4 Ir4 I4]'
_cell_volume [328.7519]
_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  0.3748  0.1357  0.6329  1
  Ir  Ir1  4  0.2584  0.0068  0.2486  1
  I  I2  4  0.1312  0.6443  0.3644  1
]