data_[Zr3Zn2Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6768]
_cell_length_b [4.6768]
_cell_length_c [5.8095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zr3Zn2Ru]
_chemical_formula_sum '[Zr3 Zn2 Ru1]'
_cell_volume [110.0430]
_cell_formula_units_Z [1]
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  0.1662  1
  Zr  Zr1  1  0.0000  0.0000  0.5000  1
  Zn  Zn2  2  0.3333  0.6667  0.6717  1
  Ru  Ru3  1  0.0000  0.0000  0.0000  1
]