data_[B4Se8I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5341]
_cell_length_b [5.5341]
_cell_length_c [13.1075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [B2Se4I]
_chemical_formula_sum '[B4 Se8 I2]'
_cell_volume [401.4397]
_cell_formula_units_Z [2]
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
[
  B  B0  4  0.0000  0.0000  0.4384  1
  Se  Se1  4  0.0000  0.0000  0.2990  1
  Se  Se2  4  0.0000  0.5000  0.0000  1
  I  I3  2  0.0000  0.0000  0.0000  1
]