data_[Ce4P4S16Br4]
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 [11.0789]
_cell_length_b [8.7458]
_cell_length_c [7.8473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CePS4Br]
_chemical_formula_sum '[Ce4 P4 S16 Br4]'
_cell_volume [737.7987]
_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  0.2197  0.0000  0.1263  1
  P  P1  4  0.1398  0.5000  0.2715  1
  S  S2  8  0.1686  0.3239  0.1039  1
  S  S3  4  0.0346  0.5000  0.6905  1
  S  S4  4  0.2284  0.0000  0.5006  1
  Br  Br5  4  0.0260  0.0000  0.7935  1
]