data_LiAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.68
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   99.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAu2Br
_chemical_formula_sum   'Li1 Au2 Br1'
_cell_volume   91.27
_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  0.55  0.0  0.99  1.0
  Au  Au0  1  0.61  0.84  0.23  1.0
  Au  Au1  1  0.74  0.0  0.62  1.0
  Br  Br2  1  0.68  0.84  0.63  1.0

data_LiAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.76
_cell_length_c   6.68
_cell_angle_alpha   99.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAu2Br
_chemical_formula_sum   'Li1 Au2 Br1'
_cell_volume   91.27
_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  0.45  0.01  1.0
  Au  Au1  1  0.0  0.26  0.38  1.0
  Au  Au2  1  0.16  0.39  0.77  1.0
  Br  Br3  1  0.16  0.32  0.37  1.0

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