data_[Zr4B4Ru12]
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 [I-4m2]
_cell_length_a [4.8409]
_cell_length_b [4.8409]
_cell_length_c [13.9035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [ZrBRu3]
_chemical_formula_sum '[Zr4 B4 Ru12]'
_cell_volume [325.8174]
_cell_formula_units_Z [4]
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  4  0.0000  0.5000  0.5592  1
  B  B1  2  0.0000  0.0000  0.0000  1
  B  B2  2  0.0000  0.5000  0.2500  1
  Ru  Ru3  8  0.0000  0.2438  0.1324  1
  Ru  Ru4  4  0.0000  0.0000  0.3165  1
]