data_TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   4.54
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   101.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo
_chemical_formula_sum   'Ti4 Mo4'
_cell_volume   128.4
_cell_formula_units_Z   4
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  0.0  1.0
  Ti  Ti5  1  0.88  0.27  0.93  1.0
  Ti  Ti6  1  0.45  0.0  0.69  1.0
  Ti  Ti7  1  0.27  0.27  0.45  1.0
  Mo  Mo0  1  0.78  0.0  0.01  1.0
  Mo  Mo1  1  0.4  0.27  0.66  1.0
  Mo  Mo2  1  0.74  0.27  0.72  1.0
  Mo  Mo3  1  0.37  0.0  0.37  1.0

data_TiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   5.25
_cell_length_c   5.49
_cell_angle_alpha   101.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo
_chemical_formula_sum   'Ti4 Mo4'
_cell_volume   128.4
_cell_formula_units_Z   4
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  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.55  0.31  1.0
  Ti  Ti2  1  0.73  0.12  0.07  1.0
  Ti  Ti3  1  0.73  0.73  0.55  1.0
  Mo  Mo4  1  0.0  0.22  0.99  1.0
  Mo  Mo5  1  0.0  0.63  0.63  1.0
  Mo  Mo6  1  0.73  0.26  0.28  1.0
  Mo  Mo7  1  0.73  0.6  0.34  1.0

Ti Ti Ti Ti Mo Mo Mo Mo