data_[Be12As8H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.6473]
_cell_length_b [9.9897]
_cell_length_c [5.6477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Be3As2H]
_chemical_formula_sum '[Be12 As8 H4]'
_cell_volume [300.0998]
_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  0.0523  0.4930  0.3755  1
  Be  Be1  4  0.0690  0.2401  0.3676  1
  Be  Be2  4  0.4413  0.3562  0.4127  1
  As  As3  4  0.2134  0.0293  0.4993  1
  As  As4  4  0.2345  0.3092  0.0066  1
  H  H5  4  0.2133  0.3678  0.5095  1
]