data_Ti4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.33
_cell_angle_alpha   95.75
_cell_angle_beta   95.75
_cell_angle_gamma   53.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Mo3
_chemical_formula_sum   'Ti4 Mo3'
_cell_volume   113.42
_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  0.07  0.0  0.61  1.0
  Ti  Ti4  1  0.61  0.0  0.68  1.0
  Ti  Ti5  1  0.63  0.0  0.24  1.0
  Ti  Ti6  1  0.04  0.0  0.06  1.0
  Mo  Mo0  1  0.57  0.0  0.73  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.1  0.0  0.56  1.0

data_Ti4Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   5.18
_cell_length_c   5.33
_cell_angle_alpha   95.75
_cell_angle_beta   90.0
_cell_angle_gamma   116.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Mo3
_chemical_formula_sum   'Ti4 Mo3'
_cell_volume   113.42
_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  0.37  0.76  1.0
  Ti  Ti1  1  0.0  0.39  0.32  1.0
  Ti  Ti2  1  0.0  0.93  0.39  1.0
  Ti  Ti3  1  0.0  0.96  0.94  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0
  Mo  Mo5  1  0.0  0.43  0.27  1.0
  Mo  Mo6  1  0.0  0.9  0.44  1.0

Ti Ti Ti Ti Mo Mo Mo