data_TiCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuMo2
_chemical_formula_sum   'Ti1 Cu1 Mo2'
_cell_volume   60.5
_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  0.46  1.0
  Cu  Cu0  1  0.32  0.32  0.49  1.0
  Mo  Mo1  1  0.0  0.0  0.5  1.0
  Mo  Mo2  1  0.32  0.32  0.19  1.0

data_TiCuMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuMo2
_chemical_formula_sum   'Ti2 Cu2 Mo4'
_cell_volume   120.99
_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  0.46  1.0
  Cu  Cu1  2  0.32  0.0  0.49  1.0
  Mo  Mo2  2  0.0  0.0  0.5  1.0
  Mo  Mo3  2  0.32  0.0  0.19  1.0

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