data_[Ba8Zr4Be4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [11.4571]
_cell_length_b [11.4571]
_cell_length_c [4.9538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ba2ZrBe]
_chemical_formula_sum '[Ba8 Zr4 Be4]'
_cell_volume [650.2547]
_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  0.1022  0.2500  0.6250  1
  Zr  Zr1  4  0.0000  0.0000  0.0000  1
  Be  Be2  4  0.0000  0.0000  0.5000  1
]