data_[Ba3Ta6Si3]
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 [R3m]
_cell_length_a [3.4290]
_cell_length_b [3.4290]
_cell_length_c [27.8688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaTa2Si]
_chemical_formula_sum '[Ba3 Ta6 Si3]'
_cell_volume [283.7843]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4894  1
  Ta  Ta1  3  0.0000  0.0000  0.0067  1
  Ta  Ta2  3  0.0000  0.0000  0.2701  1
  Si  Si3  3  0.0000  0.0000  0.7338  1
]