data_[Ta8Al8Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [F222]
_cell_length_a [4.9815]
_cell_length_b [8.4585]
_cell_length_c [8.8897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [TaAlSi]
_chemical_formula_sum '[Ta8 Al8 Si8]'
_cell_volume [374.5742]
_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  0.0000  0.0000  0.5000  1
  Ta  Ta1  4  0.2500  0.2500  0.7500  1
  Al  Al2  8  0.0000  0.1645  0.0000  1
  Si  Si3  8  0.2500  0.0871  0.2500  1
]