data_[Cs4Sc4Cu4Br20]
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
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4032]
_cell_length_b [12.4202]
_cell_length_c [10.2499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsScCuBr5]
_chemical_formula_sum '[Cs4 Sc4 Cu4 Br20]'
_cell_volume [1104.2445]
_cell_formula_units_Z [4]
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  0.0000  0.3462  0.7500  1.0
  Sc  Sc1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.0000  0.3088  0.2500  1.0
  Br  Br3  8  0.0950  0.1984  0.0996  1.0
  Br  Br4  8  0.2087  0.4245  0.4242  1.0
  Br  Br5  4  0.0000  0.0619  0.7500  1.0
]