data_[Cs4Ba2Cu4Br12]
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 [C2/m]
_cell_length_a [13.7344]
_cell_length_b [8.0240]
_cell_length_c [9.2353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Ba(CuBr3)2]
_chemical_formula_sum '[Cs4 Ba2 Cu4 Br12]'
_cell_volume [902.1899]
_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  4  0.2080  0.5000  0.1874  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu2  4  0.0489  0.0000  0.2586  1.0
  Br  Br3  8  0.0550  0.2513  0.8047  1.0
  Br  Br4  4  0.2424  0.0000  0.3848  1.0
]