data_[Zn4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.3723]
_cell_length_b [6.3723]
_cell_length_c [2.6651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [ZnB]
_chemical_formula_sum '[Zn4 B4]'
_cell_volume [108.2218]
_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
[
  Zn  Zn0  4  0.2279  0.7721  0.5000  1
  B  B1  4  0.0906  0.0906  0.5000  1
]