data_[Na1Ce2Pa1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [P4mm]
_cell_length_a [6.4151]
_cell_length_b [6.4151]
_cell_length_c [6.8392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [NaCe2PaS6]
_chemical_formula_sum '[Na1 Ce2 Pa1 S6]'
_cell_volume [281.4543]
_cell_formula_units_Z [1]
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
[
  Na  Na0  1  0.5000  0.5000  0.5193  1
  Ce  Ce1  2  0.0000  0.5000  0.9951  1
  Pa  Pa2  1  0.0000  0.0000  0.5901  1
  S  S3  4  0.2528  0.2528  0.7522  1
  S  S4  1  0.0000  0.0000  0.1986  1
  S  S5  1  0.5000  0.5000  0.1396  1
]