data_TiMo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.65
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   100.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2Au
_chemical_formula_sum   'Ti1 Mo2 Au1'
_cell_volume   66.31
_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  0.0  1.0
  Mo  Mo1  1  0.99  0.33  0.03  1.0
  Mo  Mo2  1  0.77  0.33  0.19  1.0
  Au  Au0  1  0.88  0.0  0.61  1.0

data_TiMo2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.65
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   100.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2Au
_chemical_formula_sum   'Ti1 Mo2 Au1'
_cell_volume   66.31
_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  Ti0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.77  0.33  0.19  1.0
  Mo  Mo2  1  0.99  0.33  0.03  1.0
  Au  Au3  1  0.88  0.0  0.61  1.0

Ti Mo Mo Au
Ti Mo Mo Au 0 1 - o o 0 3 - o - 1 2 o o o 