data_LaNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.98
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   109.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNi2Au
_chemical_formula_sum   'La1 Ni2 Au1'
_cell_volume   72.25
_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
  La  La1  1  0.42  0.0  0.03  1.0
  Ni  Ni2  1  0.27  0.99  0.91  1.0
  Ni  Ni3  1  0.97  0.0  0.36  1.0
  Au  Au0  1  0.18  0.99  0.03  1.0

data_LaNi2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.68
_cell_length_b   3.98
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   109.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaNi2Au
_chemical_formula_sum   'La1 Ni2 Au1'
_cell_volume   72.25
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  La  La0  1  0.42  0.0  0.03  1.0
  Ni  Ni1  1  0.27  0.0  0.91  1.0
  Ni  Ni2  1  0.97  0.0  0.36  1.0
  Au  Au3  1  0.18  0.0  0.03  1.0

La Ni Ni Au
La Ni Ni Au 0 1 o - - 0 2 o o o 0 3 o - o 1 3 o o + 2 3 + - o 