data_[Y2Pa4S12]
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 [17.2832]
_cell_length_b [4.0658]
_cell_length_c [8.0272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y(PaS3)2]
_chemical_formula_sum '[Y2 Pa4 S12]'
_cell_volume [551.5796]
_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  0.5000  0.0000  1
  Pa  Pa1  4  0.1649  0.0000  0.3251  1
  S  S2  4  0.0110  0.0000  0.2347  1
  S  S3  4  0.1633  0.5000  0.1056  1
  S  S4  4  0.1748  0.5000  0.5542  1
]