data_[Ca4Cu8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/c]
_cell_length_a [13.8508]
_cell_length_b [12.0103]
_cell_length_c [7.1820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(CuBr3)2]
_chemical_formula_sum '[Ca4 Cu8 Br24]'
_cell_volume [1158.4836]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.0000  0.1156  0.2500  1
  Cu  Cu1  8  0.2004  0.4244  0.2738  1
  Br  Br2  8  0.1162  0.0749  0.6457  1
  Br  Br3  8  0.1177  0.2703  0.0951  1
  Br  Br4  8  0.1515  0.4178  0.5689  1
]