data_[Al2Cu4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  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 [11.1706]
_cell_length_b [11.5039]
_cell_length_c [6.4688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al(CuBr4)2]
_chemical_formula_sum '[Al2 Cu4 Br16]'
_cell_volume [787.8865]
_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
[
  Al  Al0  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  4  0.1880  0.0000  0.6658  1.0
  Br  Br2  8  0.0915  0.1509  0.8227  1.0
  Br  Br3  4  0.0794  0.5000  0.1858  1.0
  Br  Br4  4  0.2177  0.0000  0.3236  1.0
]