data_[Ta2Be24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.2986]
_cell_length_b [7.2986]
_cell_length_c [4.2140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TaBe12]
_chemical_formula_sum '[Ta2 Be24]'
_cell_volume [224.4783]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.0000  1.0
  Be  Be1  8  0.0000  0.2157  0.5000  1.0
  Be  Be2  8  0.0000  0.3527  0.0000  1.0
  Be  Be3  8  0.2500  0.2500  0.2500  1.0
]