data_[Y8Pa4S20]
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 [Pnma]
_cell_length_a [11.8469]
_cell_length_b [7.9094]
_cell_length_c [7.3860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2PaS5]
_chemical_formula_sum '[Y8 Pa4 S20]'
_cell_volume [692.0756]
_cell_formula_units_Z [4]
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  8  0.1798  0.0019  0.4827  1
  Pa  Pa1  4  0.0075  0.7500  0.9249  1
  S  S2  8  0.1019  0.0436  0.8382  1
  S  S3  4  0.0007  0.2500  0.4581  1
  S  S4  4  0.1835  0.7500  0.1759  1
  S  S5  4  0.2161  0.2500  0.2015  1
]