data_[Ba4Ta8Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.8788]
_cell_length_b [4.8788]
_cell_length_c [18.9023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BaTa2Si]
_chemical_formula_sum '[Ba4 Ta8 Si4]'
_cell_volume [449.9266]
_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  4  0.0000  0.0000  0.0000  1
  Ta  Ta1  8  0.0728  0.7500  0.6250  1
  Si  Si2  4  0.0000  0.0000  0.5000  1
]