data_[Sn4B4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  B  2.0400  0.8500  0.4100
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3769]
_cell_length_b [4.0439]
_cell_length_c [7.3721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnBI]
_chemical_formula_sum '[Sn4 B4 I4]'
_cell_volume [330.0094]
_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
[
  Sn  Sn0  4  0.1238  0.5252  0.6957  1
  B  B1  4  0.0488  0.6010  0.9601  1
  I  I2  4  0.3274  0.0801  0.7952  1
]