data_Mg2TiGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   130.9
_cell_angle_beta   130.9
_cell_angle_gamma   71.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiGa
_chemical_formula_sum   'Mg2 Ti1 Ga1'
_cell_volume   73.85
_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  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.12  0.0  0.06  1.0
  Ti  Ti3  1  0.0  0.0  0.12  1.0
  Ga  Ga0  1  0.0  0.12  0.06  1.0

data_Mg2TiGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.09
_cell_angle_alpha   114.55
_cell_angle_beta   114.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiGa
_chemical_formula_sum   'Mg2 Ti1 Ga1'
_cell_volume   73.85
_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  0.06  0.94  0.94  1.0
  Ti  Ti2  1  0.12  0.12  0.12  1.0
  Ga  Ga3  1  0.94  0.06  0.94  1.0

Mg Mg Ti Ga
Mg Mg Ti Ga 0 3 o o o 0 1 o o o 0 2 o o o 