data_[Ba12Be4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5385]
_cell_length_b [8.5385]
_cell_length_c [8.5385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba3Be]
_chemical_formula_sum '[Ba12 Be4]'
_cell_volume [622.5152]
_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
[
  Ba  Ba0  8  0.2500  0.2500  0.2500  1
  Ba  Ba1  4  0.0000  0.0000  0.5000  1
  Be  Be2  4  0.0000  0.0000  0.0000  1
]