data_[Ce4Sc2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8232]
_cell_length_b [3.9906]
_cell_length_c [12.0805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2ScBr6]
_chemical_formula_sum '[Ce4 Sc2 Br12]'
_cell_volume [621.8107]
_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  4  0.1780  0.5000  0.2911  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  4  0.0049  0.0000  0.2253  1.0
  Br  Br3  4  0.1569  0.5000  0.5348  1.0
  Br  Br4  4  0.2075  0.0000  0.1202  1.0
]