data_[Zr12Cu10Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.6316]
_cell_length_b [13.8614]
_cell_length_c [6.5901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr6Cu5Ru]
_chemical_formula_sum '[Zr12 Cu10 Ru2]'
_cell_volume [423.0855]
_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  8  0.0000  0.1648  0.2495  1
  Zr  Zr1  4  0.0000  0.5000  0.2475  1
  Cu  Cu2  4  0.0000  0.3282  0.0000  1
  Cu  Cu3  4  0.0000  0.3355  0.5000  1
  Cu  Cu4  2  0.0000  0.0000  0.5000  1
  Ru  Ru5  2  0.0000  0.0000  0.0000  1
]