data_Ti2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   143.08
_cell_angle_beta   124.02
_cell_angle_gamma   68.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiMo
_chemical_formula_sum   'Ti2 Ni1 Mo1'
_cell_volume   59.16
_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  0.32  0.04  1.0
  Ti  Ti3  1  0.56  0.0  0.03  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.07  1.0

data_Ti2NiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.64
_cell_length_c   4.94
_cell_angle_alpha   117.99
_cell_angle_beta   108.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiMo
_chemical_formula_sum   'Ti2 Ni1 Mo1'
_cell_volume   59.16
_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  0.03  0.46  1.0
  Ti  Ti1  1  0.68  0.72  0.72  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.07  0.07  1.0

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