data_TiCoAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoAu2
_chemical_formula_sum   'Ti1 Co1 Au2'
_cell_volume   62.57
_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  0.07  1.0
  Co  Co2  1  0.09  0.0  0.28  1.0
  Au  Au0  1  0.09  0.0  0.12  1.0
  Au  Au1  1  0.0  0.0  0.06  1.0

data_TiCoAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiCoAu2
_chemical_formula_sum   'Ti1 Co1 Au2'
_cell_volume   62.59
_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
  Ti  Ti0  1  0.0  0.0  0.07  1.0
  Co  Co1  1  0.09  0.0  0.28  1.0
  Au  Au2  1  0.0  0.0  0.06  1.0
  Au  Au3  1  0.09  0.0  0.12  1.0

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