data_[Zr3Ni3Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.7886]
_cell_length_b [2.7886]
_cell_length_c [27.1508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrNiRu2]
_chemical_formula_sum '[Zr3 Ni3 Ru6]'
_cell_volume [182.8521]
_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  0.5029  1
  Ni  Ni1  3  0.0000  0.0000  0.2556  1
  Ru  Ru2  3  0.0000  0.0000  0.7421  1
  Ru  Ru3  3  0.0000  0.0000  0.9994  1
]