data_[Ta8Be8Al8]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.9454]
_cell_length_b [4.9242]
_cell_length_c [8.3664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TaBeAl]
_chemical_formula_sum '[Ta8 Be8 Al8]'
_cell_volume [327.3303]
_cell_formula_units_Z [8]
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  4  0.1802  0.0000  0.3352  1.0
  Ta  Ta1  4  0.3074  0.0000  0.6655  1.0
  Be  Be2  4  0.0000  0.2193  0.5931  1.0
  Be  Be3  2  0.0000  0.0000  0.8164  1.0
  Be  Be4  2  0.5000  0.0000  0.1657  1.0
  Al  Al5  4  0.2263  0.0000  0.0050  1.0
  Al  Al6  4  0.5000  0.2450  0.4105  1.0
]