data_[Cs2Rb4Sc2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Rb  0.8200  2.3500  1.6600
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1507]
_cell_length_b [8.6572]
_cell_length_c [14.1967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsRb2ScBr6]
_chemical_formula_sum '[Cs2 Rb4 Sc2 Br12]'
_cell_volume [821.8786]
_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
[
  Cs  Cs0  2  0.5000  0.0000  0.0000  1.0
  Rb  Rb1  4  0.2831  0.5765  0.7524  1.0
  Sc  Sc2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  4  0.0791  0.5535  0.2086  1.0
  Br  Br4  4  0.2265  0.2414  0.0777  1.0
  Br  Br5  4  0.3213  0.6663  0.0573  1.0
]