data_[K2Ca2Cu2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8052]
_cell_length_b [7.4300]
_cell_length_c [9.0225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCaCuBr4]
_chemical_formula_sum '[K2 Ca2 Cu2 Br8]'
_cell_volume [431.8463]
_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  0.2322  0.2500  0.0518  1
  Ca  Ca1  2  0.2243  0.2500  0.5564  1
  Cu  Cu2  2  0.2258  0.7500  0.3245  1
  Br  Br3  4  0.0178  0.5058  0.7157  1
  Br  Br4  2  0.4305  0.7500  0.1461  1
  Br  Br5  2  0.4645  0.7500  0.5936  1
]