data_Ti2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   141.36
_cell_angle_beta   130.75
_cell_angle_gamma   64.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiMo
_chemical_formula_sum   'Ti2 Si1 Mo1'
_cell_volume   61.17
_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  Ti2  1  0.0  0.12  0.28  1.0
  Ti  Ti3  1  0.0  0.0  0.4  1.0
  Si  Si1  1  0.0  0.0  0.21  1.0
  Mo  Mo0  1  0.0  0.12  0.01  1.0

data_Ti2SiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.23
_cell_length_c   5.08
_cell_angle_alpha   114.63
_cell_angle_beta   109.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiMo
_chemical_formula_sum   'Ti2 Si1 Mo1'
_cell_volume   61.17
_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  0.6  0.6  0.6  1.0
  Ti  Ti1  1  0.72  0.84  0.84  1.0
  Si  Si2  1  0.79  0.79  0.79  1.0
  Mo  Mo3  1  0.99  0.11  0.11  1.0

Ti Ti Si Mo
Ti Ti Si Mo 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o o 