data_[Zr2B2Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7694]
_cell_length_b [5.4814]
_cell_length_c [5.7980]
_cell_angle_alpha [72.8762]
_cell_angle_beta [76.1750]
_cell_angle_gamma [79.5118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrBRu3]
_chemical_formula_sum '[Zr2 B2 Ru6]'
_cell_volume [139.6399]
_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  1  0.5150  0.8369  0.5240  1
  Zr  Zr1  1  0.5192  0.3210  0.0340  1
  B  B2  1  0.1579  0.2864  0.4661  1
  B  B3  1  0.2849  0.6048  0.3392  1
  Ru  Ru4  1  0.0011  0.5635  0.7092  1
  Ru  Ru5  1  0.0109  0.0315  0.8201  1
  Ru  Ru6  1  0.0285  0.0214  0.2939  1
  Ru  Ru7  1  0.5066  0.8404  0.9932  1
  Ru  Ru8  1  0.5851  0.3121  0.5450  1
  Ru  Ru9  1  0.9667  0.5696  0.1679  1
]