data_Mg2TiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   132.47
_cell_angle_beta   132.47
_cell_angle_gamma   69.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiNb
_chemical_formula_sum   'Mg2 Ti1 Nb1'
_cell_volume   75.33
_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  0.1  0.14  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.28  1.0
  Nb  Nb2  1  0.1  0.0  0.14  1.0

data_Mg2TiNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.21
_cell_angle_alpha   113.76
_cell_angle_beta   113.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiNb
_chemical_formula_sum   'Mg2 Ti1 Nb1'
_cell_volume   75.33
_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
  Mg  Mg1  1  0.96  0.1  0.96  1.0
  Ti  Ti2  1  0.72  0.0  0.72  1.0
  Nb  Nb3  1  0.86  0.0  0.96  1.0

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