data_[Zn4B2]
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 [P-62m]
_cell_length_a [5.1133]
_cell_length_b [5.1133]
_cell_length_c [3.4137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Zn2B]
_chemical_formula_sum '[Zn4 B2]'
_cell_volume [77.2955]
_cell_formula_units_Z [2]
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  3  0.0000  0.5794  0.5000  1
  Zn  Zn1  1  0.0000  0.0000  0.0000  1
  B  B2  2  0.3333  0.6667  0.0000  1
]