data_TiNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72
_cell_length_b   8.72
_cell_length_c   8.72
_cell_angle_alpha   18.3
_cell_angle_beta   18.3
_cell_angle_gamma   18.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2Au
_chemical_formula_sum   'Ti1 Ni2 Au1'
_cell_volume   57.18
_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
  Ti  Ti3  1  0.0  0.0  0.67  1.0
  Ni  Ni1  1  0.0  0.0  0.16  1.0
  Ni  Ni2  1  0.0  0.0  0.26  1.0
  Au  Au0  1  0.0  0.0  0.51  1.0

data_TiNi2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   2.77
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   100.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNi2Au
_chemical_formula_sum   'Ti2 Ni4 Au2'
_cell_volume   114.36
_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
  Ti  Ti0  2  -0.0  0.0  0.33  1.0
  Ni  Ni1  2  -0.0  0.0  0.74  1.0
  Ni  Ni2  2  0.0  0.0  0.84  1.0
  Au  Au3  2  0.0  0.0  0.49  1.0

Ti Ni Ni Au
Ti Ni Ni Au 0 3 o o o 1 2 o o o 