data_[Cs8Sc2Br14]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0475]
_cell_length_b [5.3388]
_cell_length_c [14.1726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs4ScBr7]
_chemical_formula_sum '[Cs8 Sc2 Br14]'
_cell_volume [1128.1556]
_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  4  0.1121  0.5000  0.7632  1
  Cs  Cs1  4  0.2285  0.5000  0.3570  1
  Sc  Sc2  2  0.0000  0.0000  0.0000  1
  Br  Br3  4  0.0429  0.0000  0.2069  1
  Br  Br4  4  0.1234  0.5000  0.5037  1
  Br  Br5  4  0.2226  0.5000  0.1023  1
  Br  Br6  2  0.0000  0.5000  0.0000  1
]