data_[Lu20Al6Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.3076]
_cell_length_b [9.3076]
_cell_length_c [9.4219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Lu10Al3Ru]
_chemical_formula_sum '[Lu20 Al6 Ru2]'
_cell_volume [706.8701]
_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
[
  Lu  Lu0  12  0.2075  0.4150  0.0584  1
  Lu  Lu1  6  0.0799  0.5400  0.7500  1
  Lu  Lu2  2  0.0000  0.0000  0.0000  1
  Al  Al3  6  0.1115  0.2230  0.7500  1
  Ru  Ru4  2  0.3333  0.6667  0.2500  1
]