data_[Ba24Pa6Te36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pa  1.5000  1.8000  1.0400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.6076]
_cell_length_b [13.6076]
_cell_length_c [16.8514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba4PaTe6]
_chemical_formula_sum '[Ba24 Pa6 Te36]'
_cell_volume [2702.2532]
_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  0.3800  0.7500  1
  Ba  Ba1  6  0.0000  0.0000  0.2500  1
  Pa  Pa2  6  0.0000  -0.0000  0.0000  1
  Te  Te3  36  0.0303  0.1983  0.8935  1
]