data_[Y6Pa2S12]
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 [P2_1/m]
_cell_length_a [11.0259]
_cell_length_b [3.9143]
_cell_length_c [11.2770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y3PaS6]
_chemical_formula_sum '[Y6 Pa2 S12]'
_cell_volume [463.2239]
_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  0.1599  0.2500  0.0797  1
  Y  Y1  2  0.3203  0.7500  0.4982  1
  Y  Y2  2  0.4276  0.2500  0.8338  1
  Pa  Pa3  2  0.0465  0.2500  0.6950  1
  S  S4  2  0.0817  0.7500  0.8991  1
  S  S5  2  0.1114  0.2500  0.4626  1
  S  S6  2  0.1889  0.7500  0.2512  1
  S  S7  2  0.2512  0.7500  0.7229  1
  S  S8  2  0.3991  0.2500  0.0672  1
  S  S9  2  0.4792  0.2500  0.6154  1
]