data_[Pa2Sn2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6703]
_cell_length_b [3.9941]
_cell_length_c [6.8202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaSnS4]
_chemical_formula_sum '[Pa2 Sn2 S8]'
_cell_volume [354.1112]
_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
[
  Pa  Pa0  2  0.0000  0.0000  0.0000  1
  Sn  Sn1  2  0.0000  0.5000  0.5000  1
  S  S2  4  0.1094  0.0000  0.4343  1
  S  S3  4  0.1101  0.5000  0.9535  1
]