data_[Be12H12I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9569]
_cell_length_b [9.5123]
_cell_length_c [5.2083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BeHI]
_chemical_formula_sum '[Be12 H12 I12]'
_cell_volume [790.0922]
_cell_formula_units_Z [12]
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
[
  Be  Be0  8  0.1219  0.4633  0.2648  1
  Be  Be1  4  0.0000  0.0886  0.2500  1
  H  H2  8  0.1649  0.5000  0.0190  1
  H  H3  4  0.0000  0.0557  0.7500  1
  I  I4  8  0.1334  0.2022  0.2639  1
  I  I5  4  0.0000  0.3784  0.7500  1
]