data_Li2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   31.47
_cell_angle_beta   31.47
_cell_angle_gamma   31.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AuBr
_chemical_formula_sum   'Li2 Au1 Br1'
_cell_volume   81.09
_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  Li2  1  0.0  0.0  0.01  1.0
  Li  Li3  1  0.0  0.0  0.78  1.0
  Au  Au0  1  0.0  0.0  0.89  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Li2AuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.53
_cell_length_b   3.77
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   108.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2AuBr
_chemical_formula_sum   'Li4 Au2 Br2'
_cell_volume   162.17
_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
  Li  Li0  2  0.0  0.0  0.22  1.0
  Li  Li1  2  0.0  0.0  0.99  1.0
  Au  Au2  2  0.0  0.0  0.11  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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