data_[Th2Pa2S7]
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 [P-4m2]
_cell_length_a [4.6375]
_cell_length_b [4.6375]
_cell_length_c [13.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Th2Pa2S7]
_chemical_formula_sum '[Th2 Pa2 S7]'
_cell_volume [281.1009]
_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
[
  Th  Th0  2  0.0000  0.5000  0.1292  1
  Pa  Pa1  2  0.0000  0.5000  0.6213  1
  S  S2  2  0.0000  0.0000  0.2446  1
  S  S3  2  0.5000  0.5000  0.2548  1
  S  S4  1  0.0000  0.0000  0.5000  1
  S  S5  1  0.5000  0.5000  0.0000  1
  S  S6  1  0.5000  0.5000  0.5000  1
]