data_[Zr14Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.1482]
_cell_length_b [9.1482]
_cell_length_c [5.7453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Zr7Ru3]
_chemical_formula_sum '[Zr14 Ru6]'
_cell_volume [416.4076]
_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  6  0.0726  0.5363  0.1370  1
  Zr  Zr1  6  0.1270  0.8730  0.4167  1
  Zr  Zr2  2  0.3333  0.6667  0.6180  1
  Ru  Ru3  6  0.1897  0.3794  0.8763  1
]