data_[Al2Cu1Br1]
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 [P2/m]
_cell_length_a [5.0386]
_cell_length_b [3.2424]
_cell_length_c [5.3171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Al2CuBr]
_chemical_formula_sum '[Al2 Cu1 Br1]'
_cell_volume [78.1703]
_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  2  0.2777  0.0000  0.2354  1
  Cu  Cu1  1  0.5000  0.5000  0.0000  1
  Br  Br2  1  0.0000  0.5000  0.5000  1
]