data_[K2Sc2Cu2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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]
_cell_length_a [7.3671]
_cell_length_b [11.3440]
_cell_length_c [7.3196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KScCuBr6]
_chemical_formula_sum '[K2 Sc2 Cu2 Br12]'
_cell_volume [608.3264]
_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
[
  K  K0  2  0.0000  0.0224  0.0000  1.0
  Sc  Sc1  2  0.0000  0.6793  0.5000  1.0
  Cu  Cu2  2  0.0000  0.3330  0.5000  1.0
  Br  Br3  4  0.1090  0.4904  0.7152  1.0
  Br  Br4  4  0.1702  0.8110  0.7464  1.0
  Br  Br5  4  0.1890  0.1827  0.6737  1.0
]