data_[Mg20Tl8Ga8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.8965]
_cell_length_b [7.7211]
_cell_length_c [7.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Mg5(TlGa)2]
_chemical_formula_sum '[Mg20 Tl8 Ga8]'
_cell_volume [825.6733]
_cell_formula_units_Z [4]
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  16  0.1222  0.1821  0.3249  1
  Mg  Mg1  4  0.0000  0.0000  0.0000  1
  Tl  Tl2  8  0.2193  0.0000  0.0000  1
  Ga  Ga3  8  0.0000  0.1189  0.6254  1
]