data_[K8Cu2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [10.1099]
_cell_length_b [10.1099]
_cell_length_c [6.6747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [K4CuBr5]
_chemical_formula_sum '[K8 Cu2 Br10]'
_cell_volume [682.2293]
_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  8  0.0938  0.7015  0.5001  1.0
  Cu  Cu1  2  0.0000  0.0000  0.9204  1.0
  Br  Br2  8  0.0856  0.7355  0.0031  1.0
  Br  Br3  2  0.0000  0.0000  0.5565  1.0
]