data_MgTiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.38
_cell_length_c   2.84
_cell_angle_alpha   81.61
_cell_angle_beta   76.4
_cell_angle_gamma   21.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiNb
_chemical_formula_sum   'Mg1 Ti1 Nb1'
_cell_volume   56.32
_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  0.75  0.24  0.34  1.0
  Ti  Ti2  1  0.75  0.24  0.65  1.0
  Nb  Nb1  1  0.75  0.24  0.69  1.0

data_MgTiNb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.5
_cell_length_b   14.35
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   127.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTiNb
_chemical_formula_sum   'Mg2 Ti2 Nb2'
_cell_volume   112.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.25  0.5  0.09  1.0
  Ti  Ti1  2  0.25  0.5  0.41  1.0
  Nb  Nb2  2  0.25  0.5  0.45  1.0

Mg Ti Nb
Mg Ti Nb 0 2 o o o 0 1 o o o 1 2 o o o 