data_[Li2Mg6Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8411]
_cell_length_b [4.6856]
_cell_length_c [9.9901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li(MgAu2)3]
_chemical_formula_sum '[Li2 Mg6 Au12]'
_cell_volume [349.7178]
_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
[
  Li  Li0  2  0.0489  0.2500  0.4085  1
  Mg  Mg1  2  0.2271  0.2500  0.0068  1
  Mg  Mg2  2  0.3564  0.7500  0.7869  1
  Mg  Mg3  2  0.4563  0.2500  0.6099  1
  Au  Au4  2  0.0617  0.7500  0.8761  1
  Au  Au5  2  0.1457  0.2500  0.6970  1
  Au  Au6  2  0.1568  0.7500  0.1876  1
  Au  Au7  2  0.2420  0.7500  0.4967  1
  Au  Au8  2  0.3462  0.2500  0.3160  1
  Au  Au9  2  0.4635  0.7500  0.0836  1
]