data_[Zr6Be48Ru3]
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 [R3m]
_cell_length_a [7.6694]
_cell_length_b [7.6694]
_cell_length_c [11.0731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr2Be16Ru]
_chemical_formula_sum '[Zr6 Be48 Ru3]'
_cell_volume [564.0494]
_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
[
  Zr  Zr0  3  0.0000  0.0000  0.3394  1
  Zr  Zr1  3  0.0000  0.0000  0.6566  1
  Be  Be2  18  0.0003  0.2854  0.0020  1
  Be  Be3  9  0.0014  0.5007  0.1576  1
  Be  Be4  9  0.1671  0.3341  0.8333  1
  Be  Be5  9  0.1672  0.3344  0.1774  1
  Be  Be6  3  0.0000  0.0000  0.8928  1
  Ru  Ru7  3  0.0000  0.0000  0.0943  1
]