data_TiCu2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   133.11
_cell_angle_beta   133.11
_cell_angle_gamma   68.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Mo
_chemical_formula_sum   'Ti1 Cu2 Mo1'
_cell_volume   56.21
_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
  Cu  Cu0  1  0.89  0.0  0.96  1.0
  Cu  Cu1  1  0.0  0.89  0.96  1.0
  Mo  Mo2  1  0.0  0.0  0.93  1.0

data_TiCu2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   124.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCu2Mo
_chemical_formula_sum   'Ti2 Cu4 Mo2'
_cell_volume   112.41
_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  0.0  1.0
  Cu  Cu1  4  0.48  0.45  0.93  1.0
  Mo  Mo2  2  0.07  0.0  0.07  1.0

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