data_Li2CrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.98
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrAu
_chemical_formula_sum   'Li2 Cr1 Au1'
_cell_volume   66.64
_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  0.49  0.99  0.04  1.0
  Li  Li3  1  0.0  0.0  0.45  1.0
  Cr  Cr1  1  0.0  0.0  0.14  1.0
  Au  Au0  1  0.49  0.99  0.82  1.0

data_Li2CrAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.97
_cell_length_b   3.98
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li2CrAu
_chemical_formula_sum   'Li2 Cr1 Au1'
_cell_volume   66.64
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.0  0.45  1.0
  Li  Li1  1  0.49  0.0  0.04  1.0
  Cr  Cr2  1  0.0  0.0  0.14  1.0
  Au  Au3  1  0.49  0.0  0.82  1.0

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