data_[In8Bi4Se16I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8860]
_cell_length_b [4.1484]
_cell_length_c [17.0091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [In2BiSe4I]
_chemical_formula_sum '[In8 Bi4 Se16 I4]'
_cell_volume [979.8051]
_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
[
  In  In0  4  0.1073  0.7500  0.8610  1
  In  In1  4  0.2419  0.2500  0.9976  1
  Bi  Bi2  4  0.0393  0.2500  0.6097  1
  Se  Se3  4  0.1062  0.2500  0.4584  1
  Se  Se4  4  0.1142  0.7500  0.0159  1
  Se  Se5  4  0.1764  0.7500  0.6410  1
  Se  Se6  4  0.2205  0.2500  0.8345  1
  I  I7  4  0.0610  0.2500  0.2241  1
]