data_[Zr4B16Ru4]
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 [Pbam]
_cell_length_a [5.8682]
_cell_length_b [11.3813]
_cell_length_c [3.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [ZrB4Ru]
_chemical_formula_sum '[Zr4 B16 Ru4]'
_cell_volume [230.2998]
_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  0.1296  0.8511  0.0000  1
  B  B1  4  0.0276  0.3060  0.5000  1
  B  B2  4  0.1155  0.4526  0.5000  1
  B  B3  4  0.1319  0.0309  0.5000  1
  B  B4  4  0.2056  0.1880  0.5000  1
  Ru  Ru5  4  0.1393  0.5950  0.0000  1
]