data_Ti4Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   92.99
_cell_angle_beta   92.99
_cell_angle_gamma   153.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Mo5
_chemical_formula_sum   'Ti4 Mo5'
_cell_volume   145.54
_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  Ti5  1  0.0  0.07  0.0  1.0
  Ti  Ti6  1  0.0  0.5  0.0  1.0
  Ti  Ti7  1  0.07  0.0  0.0  1.0
  Ti  Ti8  1  0.5  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.19  0.19  0.0  1.0
  Mo  Mo2  1  0.4  0.6  0.59  1.0
  Mo  Mo3  1  0.6  0.4  0.59  1.0
  Mo  Mo4  1  0.6  0.6  0.59  1.0

data_Ti4Mo5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.18
_cell_length_b   13.54
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   103.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti4Mo5
_chemical_formula_sum   'Ti8 Mo10'
_cell_volume   291.08
_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  4  0.25  0.25  0.0  1.0
  Ti  Ti1  4  0.46  0.46  0.0  1.0
  Mo  Mo2  4  0.0  0.4  0.41  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0
  Mo  Mo4  2  0.31  0.5  0.0  1.0
  Mo  Mo5  2  0.4  0.0  0.41  1.0

Ti Ti Ti Ti Mo Mo Mo Mo Mo
Ti Ti Ti Ti Mo Mo Mo Mo Mo 0 4 o o o 0 5 o o o 1 3 - o o 1 3 o + o 2 4 o o o 2 5 o o o 4 5 o o o 6 8 o o o 7 8 o o o 