data_TiSiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   142.79
_cell_angle_beta   130.98
_cell_angle_gamma   63.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiMo2
_chemical_formula_sum   'Ti1 Si1 Mo2'
_cell_volume   60.29
_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  0.63  0.0  0.1  1.0
  Si  Si2  1  0.0  0.0  0.42  1.0
  Mo  Mo0  1  0.0  0.0  0.67  1.0
  Mo  Mo1  1  0.0  0.12  0.23  1.0

data_TiSiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.24
_cell_length_c   5.11
_cell_angle_alpha   114.51
_cell_angle_beta   108.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiMo2
_chemical_formula_sum   'Ti1 Si1 Mo2'
_cell_volume   60.29
_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  0.1  0.47  1.0
  Si  Si1  1  0.0  0.42  0.42  1.0
  Mo  Mo2  1  0.0  0.67  0.67  1.0
  Mo  Mo3  1  0.88  0.11  0.11  1.0

Ti Si Mo Mo