data_Mg6TiGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   60.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiGa
_chemical_formula_sum   'Mg6 Ti1 Ga1'
_cell_volume   166.5
_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  0.45  0.55  1.0
  Mg  Mg1  1  0.0  0.55  0.55  1.0
  Mg  Mg2  1  0.0  0.0  0.27  1.0
  Mg  Mg3  1  0.42  0.39  0.39  1.0
  Mg  Mg4  1  0.42  0.61  0.39  1.0
  Mg  Mg5  1  0.42  0.0  0.08  1.0
  Ti  Ti6  1  0.0  0.0  0.92  1.0
  Ga  Ga7  1  0.42  0.0  0.46  1.0

data_Mg6TiGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   119.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiGa
_chemical_formula_sum   'Mg6 Ti1 Ga1'
_cell_volume   166.5
_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  0.55  0.45  1.0
  Mg  Mg1  1  0.0  0.0  0.73  1.0
  Mg  Mg2  1  0.0  0.45  0.45  1.0
  Mg  Mg3  1  0.58  0.0  0.92  1.0
  Mg  Mg4  1  0.58  0.39  0.61  1.0
  Mg  Mg5  1  0.58  0.61  0.61  1.0
  Ti  Ti6  1  0.0  0.0  0.08  1.0
  Ga  Ga7  1  0.58  0.0  0.54  1.0

Mg Mg Mg Mg Mg Mg Ti Ga
Mg Mg Mg Mg Mg Mg Ti Ga 0 1 o o o 0 6 o o o 1 2 o + o 2 5 o o o 2 6 o o - 2 7 o o o 3 4 o o o 3 7 o o o 4 5 o + o 4 7 o + o 5 6 o o - 5 7 o o o 