data_[Th2Pa10S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5342]
_cell_length_b [11.9616]
_cell_length_c [6.9722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThPa5S6]
_chemical_formula_sum '[Th2 Pa10 S12]'
_cell_volume [510.6439]
_cell_formula_units_Z [2]
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
[
  Th  Th0  2  0.0000  0.0000  0.0000  1
  Pa  Pa1  4  0.0000  0.1633  0.5000  1
  Pa  Pa2  4  0.0000  0.3325  0.0000  1
  Pa  Pa3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2448  0.3305  0.7452  1
  S  S5  4  0.2430  0.5000  0.2501  1
]