data_Mg2TiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   6.19
_cell_angle_alpha   109.56
_cell_angle_beta   109.56
_cell_angle_gamma   48.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiN2
_chemical_formula_sum   'Mg4 Ti2 N4'
_cell_volume   126.3
_cell_formula_units_Z   2
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  0.36  0.0  0.38  1.0
  Mg  Mg1  1  0.28  0.0  0.38  1.0
  Mg  Mg2  1  0.25  0.0  0.52  1.0
  Mg  Mg3  1  0.4  0.0  0.24  1.0
  Ti  Ti4  1  0.24  0.0  0.65  1.0
  Ti  Ti5  1  0.41  0.0  0.11  1.0
  N  N6  1  0.27  0.0  0.26  1.0
  N  N7  1  0.38  0.0  0.5  1.0
  N  N8  1  0.2  0.0  0.44  1.0
  N  N9  1  0.44  0.0  0.32  1.0

data_Mg2TiN2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.42
_cell_length_b   5.43
_cell_length_c   6.19
_cell_angle_alpha   109.56
_cell_angle_beta   90.0
_cell_angle_gamma   114.03
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg2TiN2
_chemical_formula_sum   'Mg4 Ti2 N4'
_cell_volume   126.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.42  0.64  1.0
  Mg  Mg1  2  0.0  0.46  0.5  1.0
  Ti  Ti2  2  0.0  0.42  0.77  1.0
  N  N3  2  0.0  0.38  0.56  1.0
  N  N4  2  0.0  0.45  0.38  1.0

Mg Mg Mg Mg Ti Ti N N N N