data_LiAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   6.49
_cell_angle_alpha   90.9
_cell_angle_beta   90.9
_cell_angle_gamma   47.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAu2Br
_chemical_formula_sum   'Li1 Au2 Br1'
_cell_volume   92.52
_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
  Li  Li3  1  0.11  0.0  0.81  1.0
  Au  Au0  1  0.68  0.0  0.46  1.0
  Au  Au1  1  0.48  0.0  0.21  1.0
  Br  Br2  1  0.61  0.0  0.74  1.0

data_LiAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.4
_cell_length_c   6.49
_cell_angle_alpha   90.9
_cell_angle_beta   90.0
_cell_angle_gamma   113.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAu2Br
_chemical_formula_sum   'Li1 Au2 Br1'
_cell_volume   92.52
_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
  Li  Li0  1  0.0  0.89  0.19  1.0
  Au  Au1  1  0.0  0.32  0.54  1.0
  Au  Au2  1  0.0  0.52  0.79  1.0
  Br  Br3  1  0.0  0.39  0.26  1.0

Li Au Au Br