data_TiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   17.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2
_chemical_formula_sum   'Ti8 Mo16'
_cell_volume   410.1
_cell_formula_units_Z   8
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  Ti16  1  0.0  0.0  0.62  1.0
  Ti  Ti17  1  0.0  0.0  0.4  1.0
  Ti  Ti18  1  0.0  0.0  0.13  1.0
  Ti  Ti19  1  0.0  0.0  0.89  1.0
  Ti  Ti20  1  0.64  0.52  0.36  1.0
  Ti  Ti21  1  0.0  0.04  0.67  1.0
  Ti  Ti22  1  0.0  0.04  0.85  1.0
  Ti  Ti23  1  0.64  0.52  0.18  1.0
  Mo  Mo0  1  0.64  0.52  0.11  1.0
  Mo  Mo1  1  0.0  0.04  0.91  1.0
  Mo  Mo2  1  0.0  0.04  0.62  1.0
  Mo  Mo3  1  0.64  0.52  0.4  1.0
  Mo  Mo4  1  0.68  0.28  0.0  1.0
  Mo  Mo5  1  0.32  0.28  0.0  1.0
  Mo  Mo6  1  0.64  0.0  0.0  1.0
  Mo  Mo7  1  0.68  0.28  0.51  1.0
  Mo  Mo8  1  0.32  0.28  0.51  1.0
  Mo  Mo9  1  0.64  0.0  0.51  1.0
  Mo  Mo10  1  0.29  0.74  0.26  1.0
  Mo  Mo11  1  0.99  0.74  0.26  1.0
  Mo  Mo12  1  0.64  0.08  0.26  1.0
  Mo  Mo13  1  0.35  0.83  0.77  1.0
  Mo  Mo14  1  0.65  0.83  0.77  1.0
  Mo  Mo15  1  0.0  0.48  0.77  1.0

data_TiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   17.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2
_chemical_formula_sum   'Ti8 Mo16'
_cell_volume   410.1
_cell_formula_units_Z   8
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  0.13  1.0
  Ti  Ti1  1  0.0  0.0  0.4  1.0
  Ti  Ti2  1  0.0  0.0  0.62  1.0
  Ti  Ti3  1  0.0  0.0  0.89  1.0
  Ti  Ti4  1  0.0  0.04  0.67  1.0
  Ti  Ti5  1  0.0  0.04  0.85  1.0
  Ti  Ti6  1  0.64  0.52  0.18  1.0
  Ti  Ti7  1  0.64  0.52  0.36  1.0
  Mo  Mo8  1  0.0  0.04  0.62  1.0
  Mo  Mo9  1  0.0  0.04  0.91  1.0
  Mo  Mo10  1  0.0  0.48  0.77  1.0
  Mo  Mo11  1  0.29  0.74  0.26  1.0
  Mo  Mo12  1  0.32  0.28  0.0  1.0
  Mo  Mo13  1  0.32  0.28  0.51  1.0
  Mo  Mo14  1  0.35  0.83  0.77  1.0
  Mo  Mo15  1  0.64  0.0  0.0  1.0
  Mo  Mo16  1  0.64  0.0  0.51  1.0
  Mo  Mo17  1  0.64  0.08  0.26  1.0
  Mo  Mo18  1  0.64  0.52  0.11  1.0
  Mo  Mo19  1  0.64  0.52  0.4  1.0
  Mo  Mo20  1  0.65  0.83  0.77  1.0
  Mo  Mo21  1  0.68  0.28  0.0  1.0
  Mo  Mo22  1  0.68  0.28  0.51  1.0
  Mo  Mo23  1  0.99  0.74  0.26  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo