data_[Al1Br2Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.2429]
_cell_length_b [3.8096]
_cell_length_c [18.1314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlBr2Cl]
_chemical_formula_sum '[Al1 Br2 Cl1]'
_cell_volume [500.2863]
_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  0.8547  0.5000  0.5054  1
  Br  Br1  1  0.1645  0.5000  0.5003  1
  Br  Br2  1  0.7545  0.0000  0.5835  1
  Cl  Cl3  1  0.6908  0.5000  0.4108  1
]