data_[Be4B2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.3207]
_cell_length_b [4.0711]
_cell_length_c [4.8693]
_cell_angle_alpha [86.8559]
_cell_angle_beta [70.7348]
_cell_angle_gamma [72.9364]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Be2BH]
_chemical_formula_sum '[Be4 B2 H2]'
_cell_volume [59.3408]
_cell_formula_units_Z [2]
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  1  0.0242  0.6910  0.5999  1
  Be  Be1  1  0.2234  0.9756  0.1968  1
  Be  Be2  1  0.7047  0.4068  0.4501  1
  Be  Be3  1  0.9036  0.4780  0.0080  1
  B  B4  1  0.3111  0.4581  0.2075  1
  B  B5  1  0.4204  0.6437  0.8479  1
  H  H6  1  0.2812  0.9707  0.8569  1
  H  H7  1  0.8901  0.0494  0.5250  1
]