data_[Ba18Ta12Se54]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.2102]
_cell_length_b [12.2102]
_cell_length_c [18.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3Ta2Se9]
_chemical_formula_sum '[Ba18 Ta12 Se54]'
_cell_volume [2346.1290]
_cell_formula_units_Z [6]
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  18  0.0000  0.3289  0.2500  1
  Ta  Ta1  12  0.0000  0.0000  0.1522  1
  Se  Se2  36  0.0019  0.1755  0.4172  1
  Se  Se3  18  0.0000  0.1674  0.7500  1
]