data_[Cs2Ba2Cu2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  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 [7.1539]
_cell_length_b [7.5431]
_cell_length_c [9.9654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsBaCuBr4]
_chemical_formula_sum '[Cs2 Ba2 Cu2 Br8]'
_cell_volume [506.2304]
_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  2  0.2572  0.2500  0.0628  1.0
  Ba  Ba1  2  0.2345  0.2500  0.5540  1.0
  Cu  Cu2  2  0.2155  0.7500  0.3167  1.0
  Br  Br3  4  0.0178  0.5057  0.7244  1.0
  Br  Br4  2  0.3933  0.7500  0.1489  1.0
  Br  Br5  2  0.4067  0.7500  0.5722  1.0
]