data_Ti4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   38.28
_cell_angle_beta   38.28
_cell_angle_gamma   38.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Mo3
_chemical_formula_sum   'Ti4 Mo3'
_cell_volume   112.84
_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  0.22  1.0
  Ti  Ti4  1  0.0  0.0  0.34  1.0
  Ti  Ti5  1  0.0  0.0  0.01  1.0
  Ti  Ti6  1  0.0  0.0  0.41  1.0
  Mo  Mo0  1  0.0  0.0  0.06  1.0
  Mo  Mo1  1  0.0  0.0  0.6  1.0
  Mo  Mo2  1  0.0  0.0  0.77  1.0

data_Ti4Mo3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.83
_cell_length_b   4.52
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   112.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti4Mo3
_chemical_formula_sum   'Ti8 Mo6'
_cell_volume   225.68
_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  0.59  1.0
  Ti  Ti1  2  0.0  0.0  0.66  1.0
  Ti  Ti2  2  0.0  0.0  0.78  1.0
  Ti  Ti3  2  0.0  0.0  0.99  1.0
  Mo  Mo4  2  0.0  0.0  0.23  1.0
  Mo  Mo5  2  0.0  0.0  0.4  1.0
  Mo  Mo6  2  0.0  0.0  0.94  1.0

Ti Ti Ti Ti Mo Mo Mo