data_[Ce4Pa4S4]
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 [C2/m]
_cell_length_a [10.4723]
_cell_length_b [3.3803]
_cell_length_c [7.9333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CePaS]
_chemical_formula_sum '[Ce4 Pa4 S4]'
_cell_volume [279.4842]
_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  4  0.1318  0.0000  0.5896  1
  Pa  Pa1  4  0.1289  0.0000  0.1464  1
  S  S2  4  0.1015  0.5000  0.8665  1
]