data_[Y2Pa2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [14.8259]
_cell_length_b [4.0717]
_cell_length_c [6.9117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YPaS4]
_chemical_formula_sum '[Y2 Pa2 S8]'
_cell_volume [372.4080]
_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
[
  Y  Y0  2  0.0000  0.0000  0.0000  1
  Pa  Pa1  2  0.0000  0.5000  0.5000  1
  S  S2  4  0.1036  0.5000  0.2792  1
  S  S3  4  0.1051  0.0000  0.7552  1
]