data_[La8Mg8Ru8]
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 [Cmce]
_cell_length_a [6.4426]
_cell_length_b [12.0347]
_cell_length_c [7.3899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [LaMgRu]
_chemical_formula_sum '[La8 Mg8 Ru8]'
_cell_volume [572.9754]
_cell_formula_units_Z [8]
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  8  0.0000  0.2050  0.6024  1.0
  Mg  Mg1  8  0.2500  0.0322  0.2500  1.0
  Ru  Ru2  8  0.0000  0.1105  0.9702  1.0
]