data_AlCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuBr2
_chemical_formula_sum   'Al1 Cu1 Br2'
_cell_volume   96.42
_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  0.0  0.0  0.47  1.0
  Cu  Cu3  1  0.78  0.0  0.19  1.0
  Br  Br1  1  0.78  0.0  0.59  1.0
  Br  Br2  1  0.0  0.0  0.83  1.0

data_AlCuBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.58
_cell_length_b   6.18
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCuBr2
_chemical_formula_sum   'Al2 Cu2 Br4'
_cell_volume   192.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.53  1.0
  Cu  Cu1  2  0.22  0.0  0.81  1.0
  Br  Br2  2  0.0  0.0  0.17  1.0
  Br  Br3  2  0.22  0.0  0.41  1.0

Al Cu Br Br