data_[Zr2Be18Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4233]
_cell_length_b [4.4233]
_cell_length_c [13.9758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrBe9Ru2]
_chemical_formula_sum '[Zr2 Be18 Ru4]'
_cell_volume [236.8117]
_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
[
  Zr  Zr0  2  0.3333  0.6667  0.7500  1
  Be  Be1  12  0.1702  0.3404  0.1190  1
  Be  Be2  2  0.0000  0.0000  0.0000  1
  Be  Be3  2  0.0000  0.0000  0.2500  1
  Be  Be4  2  0.3333  0.6667  0.2500  1
  Ru  Ru5  4  0.3333  0.6667  0.5375  1
]