data_Li2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.77
_cell_angle_alpha   100.48
_cell_angle_beta   100.48
_cell_angle_gamma   31.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AsAu
_chemical_formula_sum   'Li2 As1 Au1'
_cell_volume   65.98
_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  0.84  0.0  0.38  1.0
  Li  Li3  1  0.38  0.0  0.47  1.0
  As  As0  1  0.72  0.0  0.09  1.0
  Au  Au1  1  0.6  0.0  0.78  1.0

data_Li2AsAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.77
_cell_length_c   5.16
_cell_angle_alpha   100.48
_cell_angle_beta   105.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AsAu
_chemical_formula_sum   'Li2 As1 Au1'
_cell_volume   65.98
_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  0.38  0.84  1.0
  Li  Li1  1  0.0  0.47  0.38  1.0
  As  As2  1  0.0  0.09  0.72  1.0
  Au  Au3  1  0.0  0.78  0.6  1.0

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