data_AlAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   131.75
_cell_angle_beta   131.75
_cell_angle_gamma   70.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAu2Br
_chemical_formula_sum   'Al1 Au2 Br1'
_cell_volume   80.52
_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  0.0  1.0
  Au  Au1  1  0.16  0.0  0.16  1.0
  Au  Au2  1  0.0  0.0  0.31  1.0
  Br  Br3  1  0.0  0.16  0.16  1.0

data_AlAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.29
_cell_angle_alpha   114.12
_cell_angle_beta   114.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAu2Br
_chemical_formula_sum   'Al1 Au2 Br1'
_cell_volume   80.52
_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  0.0  1.0
  Au  Au1  1  0.69  0.0  0.69  1.0
  Au  Au2  1  0.84  0.0  0.0  1.0
  Br  Br3  1  0.0  0.16  0.0  1.0

Al Au Au Br
Al Au Au Br 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 