data_Ti2CoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   8.0
_cell_angle_alpha   21.97
_cell_angle_beta   21.97
_cell_angle_gamma   21.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CoAu
_chemical_formula_sum   'Ti2 Co1 Au1'
_cell_volume   62.86
_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  Ti2  1  0.0  0.0  0.14  1.0
  Ti  Ti3  1  0.0  0.0  0.28  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.71  1.0

data_Ti2CoAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   3.05
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   102.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2CoAu
_chemical_formula_sum   'Ti4 Co2 Au2'
_cell_volume   125.73
_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  0.72  1.0
  Ti  Ti1  2  0.0  0.0  0.86  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.29  1.0

Ti Ti Co Au
Ti Ti Co Au 0 2 o o o 0 1 o o o 2 3 o o - 3 3 o + - 3 3 + - o 3 3 + o - 