data_LaNiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   135.47
_cell_angle_beta   135.47
_cell_angle_gamma   64.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiAu2
_chemical_formula_sum   'La1 Ni1 Au2'
_cell_volume   80.84
_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  La2  1  0.0  0.0  0.65  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.09  0.0  0.32  1.0
  Au  Au1  1  0.0  0.09  0.32  1.0

data_LaNiAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   122.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaNiAu2
_chemical_formula_sum   'La2 Ni2 Au4'
_cell_volume   161.68
_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
  La  La0  2  0.0  0.0  0.65  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Au  Au2  4  0.46  0.46  0.24  1.0

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