data_[La6Mg48Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.3330]
_cell_length_b [10.3330]
_cell_length_c [14.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [La2Mg16Ru]
_chemical_formula_sum '[La6 Mg48 Ru3]'
_cell_volume [1378.5143]
_cell_formula_units_Z [3]
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
[
  La  La0  3  0.0000  0.0000  0.3339  1
  La  La1  3  0.0000  0.0000  0.7005  1
  Mg  Mg2  18  0.0006  0.2964  0.9999  1
  Mg  Mg3  9  0.0094  0.5047  0.5022  1
  Mg  Mg4  9  0.1689  0.3378  0.4893  1
  Mg  Mg5  9  0.1694  0.3389  0.1820  1
  Mg  Mg6  3  0.0000  0.0000  0.0703  1
  Ru  Ru7  3  0.0000  0.0000  0.8753  1
]