data_[Al1Cu1Br4]
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 [Pm]
_cell_length_a [5.9920]
_cell_length_b [6.8263]
_cell_length_c [17.4702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlCuBr4]
_chemical_formula_sum '[Al1 Cu1 Br4]'
_cell_volume [714.5804]
_cell_formula_units_Z [1]
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  1  0.4342  0.0000  0.5076  1
  Cu  Cu1  1  0.9652  0.0000  0.4989  1
  Br  Br2  2  0.6835  0.2531  0.5304  1
  Br  Br3  1  0.1658  0.5000  0.5371  1
  Br  Br4  1  0.2203  0.0000  0.3957  1
]