data_[Cs2Sc2Cd4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Cd  1.6900  1.5500  1.0900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4879]
_cell_length_b [7.7578]
_cell_length_c [10.4596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsSc(CdBr4)2]
_chemical_formula_sum '[Cs2 Sc2 Cd4 Br16]'
_cell_volume [925.4519]
_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  0.0000  0.0000  0.5000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Cd  Cd2  4  0.1286  0.5000  0.8007  1.0
  Br  Br3  8  0.0302  0.2387  0.1855  1.0
  Br  Br4  4  0.1826  0.5000  0.5717  1.0
  Br  Br5  4  0.2300  0.0000  0.9810  1.0
]