data_[B1H4I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0701]
_cell_length_b [3.0701]
_cell_length_c [7.8749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BH4I]
_chemical_formula_sum '[B1 H4 I1]'
_cell_volume [74.2264]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1
  H  H1  2  0.0000  0.5000  0.5000  1
  H  H2  2  0.5000  0.5000  0.3471  1
  I  I3  1  0.0000  0.0000  0.0000  1
]