data_Ti3Mo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.35
_cell_length_b   11.35
_cell_length_c   11.35
_cell_angle_alpha   163.98
_cell_angle_beta   163.98
_cell_angle_gamma   22.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Mo4
_chemical_formula_sum   'Ti3 Mo4'
_cell_volume   111.22
_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  Ti4  1  0.0  0.0  0.16  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Ti  Ti6  1  0.0  0.0  0.09  1.0
  Mo  Mo0  1  0.0  0.0  0.3  1.0
  Mo  Mo1  1  0.0  0.0  0.95  1.0
  Mo  Mo2  1  0.0  0.0  0.71  1.0
  Mo  Mo3  1  0.0  0.0  0.54  1.0

data_Ti3Mo4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   11.35
_cell_angle_alpha   90.0
_cell_angle_beta   101.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3Mo4
_chemical_formula_sum   'Ti6 Mo8'
_cell_volume   222.44
_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
  Ti  Ti1  2  0.09  0.0  0.09  1.0
  Ti  Ti2  2  0.16  0.0  0.16  1.0
  Mo  Mo3  2  0.04  0.5  0.54  1.0
  Mo  Mo4  2  0.21  0.5  0.71  1.0
  Mo  Mo5  2  0.3  0.0  0.3  1.0
  Mo  Mo6  2  0.45  0.5  0.95  1.0

Ti Ti Ti Mo Mo Mo Mo
Ti Ti Ti Mo Mo Mo Mo 0 2 o o o 0 3 o o o 1 4 o o - 5 6 o o o 