data_[Zr6B6]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.5988]
_cell_length_b [4.6743]
_cell_length_c [8.2729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ZrB]
_chemical_formula_sum '[Zr6 B6]'
_cell_volume [177.8387]
_cell_formula_units_Z [6]
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  0.0000  0.0000  0.0022  1
  Zr  Zr1  1  0.0000  0.0000  0.6760  1
  Zr  Zr2  1  0.0000  0.5000  0.3331  1
  Zr  Zr3  1  0.5000  0.0000  0.1766  1
  Zr  Zr4  1  0.5000  0.0000  0.4905  1
  Zr  Zr5  1  0.5000  0.5000  0.8526  1
  B  B6  2  0.3043  0.5000  0.5846  1
  B  B7  1  0.0000  0.0000  0.3094  1
  B  B8  1  0.0000  0.5000  0.7110  1
  B  B9  1  0.5000  0.0000  0.8768  1
  B  B10  1  0.5000  0.5000  0.4026  1
]