data_[Be12H24]
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
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [4.0788]
_cell_length_b [8.8995]
_cell_length_c [7.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [BeH2]
_chemical_formula_sum '[Be12 H24]'
_cell_volume [276.4501]
_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  0.1192  0.1679  0.5000  1.0
  Be  Be1  4  0.0000  0.0000  0.2500  1.0
  H  H2  16  0.2297  0.0889  0.3474  1.0
  H  H3  8  0.2307  0.1860  0.0000  1.0
]