data_LiAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   5.39
_cell_length_c   4.43
_cell_angle_alpha   90.0
_cell_angle_beta   101.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAuBr2
_chemical_formula_sum   'Li1 Au1 Br2'
_cell_volume   99.65
_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  0.66  0.0  0.28  1.0
  Au  Au0  1  0.0  0.7  0.94  1.0
  Br  Br1  1  0.68  0.0  0.52  1.0
  Br  Br2  1  0.98  0.7  0.77  1.0

data_LiAuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.43
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAuBr2
_chemical_formula_sum   'Li1 Au1 Br2'
_cell_volume   99.65
_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  0.34  0.72  0.0  1.0
  Au  Au1  1  1.0  0.06  0.3  1.0
  Br  Br2  1  0.02  0.23  0.3  1.0
  Br  Br3  1  0.32  0.48  0.0  1.0

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