data_[Ba1Pa1Te2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.6944]
_cell_length_b [6.6944]
_cell_length_c [8.8185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaPa(TeS4)2]
_chemical_formula_sum '[Ba1 Pa1 Te2 S8]'
_cell_volume [342.2573]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Pa  Pa1  1  0.0000  0.0000  0.5000  1
  Te  Te2  2  0.3333  0.6667  0.7127  1
  S  S3  6  0.0524  0.7194  0.3134  1
  S  S4  2  0.3333  0.6667  0.9723  1
]