data_Ti2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   4.18
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   97.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiMo
_chemical_formula_sum   'Ti2 Ni1 Mo1'
_cell_volume   58.94
_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  0.79  0.09  0.31  1.0
  Ti  Ti3  1  0.22  0.09  0.88  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.59  1.0

data_Ti2NiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.18
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   97.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiMo
_chemical_formula_sum   'Ti2 Ni1 Mo1'
_cell_volume   58.94
_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  0.22  0.09  0.88  1.0
  Ti  Ti1  1  0.79  0.09  0.31  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.59  1.0

Ti Ti Ni Mo
Ti Ti Ni Mo 0 2 + o o 0 3 + o o 1 2 o o + 1 3 o o o 