data_LiAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   3.68
_cell_angle_alpha   105.3
_cell_angle_beta   105.3
_cell_angle_gamma   134.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAu2Br
_chemical_formula_sum   'Li1 Au2 Br1'
_cell_volume   92.5
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.34  0.22  0.0  1.0
  Au  Au1  1  0.34  0.78  0.0  1.0
  Br  Br2  1  0.68  0.0  0.0  1.0

data_LiAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.9
_cell_length_c   6.98
_cell_angle_alpha   106.19
_cell_angle_beta   105.26
_cell_angle_gamma   90.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAu2Br
_chemical_formula_sum   'Li1 Au2 Br1'
_cell_volume   92.5
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.22  0.66  0.88  1.0
  Au  Au2  1  0.78  0.66  0.44  1.0
  Br  Br3  1  -0.0  0.32  0.32  1.0

Li Au Au Br
Li Au Au Br 0 1 o o o 2 3 o + o 