data_[Ce2Pt2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pt  2.2800  1.3500  0.8050
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9389]
_cell_length_b [11.6650]
_cell_length_c [7.0574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CePtBr6]
_chemical_formula_sum '[Ce2 Pt2 Br12]'
_cell_volume [636.2395]
_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  2  0.0000  0.0000  0.0000  1.0
  Pt  Pt1  2  0.0000  0.0000  0.5000  1.0
  Br  Br2  8  0.1159  0.1543  0.7343  1.0
  Br  Br3  4  0.1708  0.5000  0.7824  1.0
]