data_Ti2GaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   13.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaN
_chemical_formula_sum   'Ti4 Ga2 N2'
_cell_volume   105.1
_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
  Ti  Ti0  1  0.0  0.74  0.83  1.0
  Ti  Ti1  1  0.51  0.87  0.52  1.0
  Ti  Ti2  1  0.51  0.87  0.15  1.0
  Ti  Ti3  1  0.0  0.74  0.2  1.0
  Ga  Ga4  1  0.0  0.74  0.34  1.0
  Ga  Ga5  1  0.51  0.87  0.01  1.0
  N  N6  1  0.0  0.0  0.0  1.0
  N  N7  1  0.0  0.0  0.68  1.0

data_Ti2GaN
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   13.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaN
_chemical_formula_sum   'Ti4 Ga2 N2'
_cell_volume   105.1
_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
  Ti  Ti0  1  0.0  0.74  0.2  1.0
  Ti  Ti1  1  0.0  0.74  0.83  1.0
  Ti  Ti2  1  0.51  0.87  0.15  1.0
  Ti  Ti3  1  0.51  0.87  0.52  1.0
  Ga  Ga4  1  0.0  0.74  0.34  1.0
  Ga  Ga5  1  0.51  0.87  0.01  1.0
  N  N6  1  0.0  0.0  0.0  1.0
  N  N7  1  0.0  0.0  0.68  1.0

Ti Ti Ti Ti Ga Ga N N