data_[Ce12Pa4S28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.2705]
_cell_length_b [8.9872]
_cell_length_c [9.4852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce3PaS7]
_chemical_formula_sum '[Ce12 Pa4 S28]'
_cell_volume [1131.2550]
_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
[
  Ce  Ce0  8  0.2179  0.2986  0.7500  1
  Ce  Ce1  4  0.0000  0.0000  0.0000  1
  Pa  Pa2  4  0.0000  0.5000  0.0000  1
  S  S3  16  0.1343  0.2907  0.0411  1
  S  S4  8  0.1312  0.0219  0.7500  1
  S  S5  4  0.0000  0.3791  0.7500  1
]