data_[Be4H8]
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 [C2]
_cell_length_a [6.8313]
_cell_length_b [4.1908]
_cell_length_c [4.5398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BeH2]
_chemical_formula_sum '[Be4 H8]'
_cell_volume [113.5194]
_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
[
  Be  Be0  4  0.1439  0.0006  0.4993  1.0
  H  H1  4  0.0877  0.0489  0.7705  1.0
  H  H2  4  0.1746  0.6638  0.4925  1.0
]