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 [P2_1/c]
_cell_length_a [7.2770]
_cell_length_b [4.8819]
_cell_length_c [10.6150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrBRu3]
_chemical_formula_sum '[Zr4 B4 Ru12]'
_cell_volume [280.0220]
_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  0.1453  0.1641  0.9450  1
  B  B1  4  0.4430  0.0748  0.8984  1
  Ru  Ru2  4  0.0903  0.1627  0.6570  1
  Ru  Ru3  4  0.3244  0.6626  0.8771  1
  Ru  Ru4  4  0.4198  0.6478  0.1783  1
]