data_[Mg2Al2Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9718]
_cell_length_b [6.2510]
_cell_length_c [8.7703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgAlGa6]
_chemical_formula_sum '[Mg2 Al2 Ga12]'
_cell_volume [323.6032]
_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  2  0.0000  0.0000  0.0000  1.0
  Al  Al1  2  0.0000  0.0000  0.5000  1.0
  Ga  Ga2  8  0.2495  0.2177  0.3158  1.0
  Ga  Ga3  4  0.0137  0.5000  0.1428  1.0
]