data_[Ce12P2S4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0172]
_cell_length_b [12.1797]
_cell_length_c [7.4738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6PS2Br3]
_chemical_formula_sum '[Ce12 P2 S4 Br6]'
_cell_volume [606.4803]
_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
[
  Ce  Ce0  8  0.2398  0.8326  0.2165  1.0
  Ce  Ce1  4  0.2363  0.5000  0.2148  1.0
  P  P2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3329  0.0000  1.0
  Br  Br4  4  0.0000  0.1645  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]