data_[Ta8Al2Si2]
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 [P4/mcc]
_cell_length_a [6.2618]
_cell_length_b [6.2618]
_cell_length_c [5.1426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [124]
_chemical_formula_structural [Ta4AlSi]
_chemical_formula_sum '[Ta8 Al2 Si2]'
_cell_volume [201.6404]
_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  8  0.1677  0.3488  0.0000  1.0
  Al  Al1  2  0.0000  0.0000  0.2500  1.0
  Si  Si2  2  0.5000  0.5000  0.2500  1.0
]