data_MgTiNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   4.31
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiNb2
_chemical_formula_sum   'Mg1 Ti1 Nb2'
_cell_volume   71.68
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.82  0.16  0.0  1.0
  Nb  Nb1  1  0.0  0.16  0.28  1.0
  Nb  Nb2  1  0.82  0.0  0.28  1.0

data_MgTiNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.31
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiNb2
_chemical_formula_sum   'Mg1 Ti1 Nb2'
_cell_volume   71.68
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.82  0.16  -0.0  1.0
  Nb  Nb2  1  -0.0  0.16  0.28  1.0
  Nb  Nb3  1  0.82  0.0  0.28  1.0

Mg Ti Nb Nb
Mg Ti Nb Nb 0 1 - o o 2 3 - o o 