data_[Zn5B5]
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 [Pm]
_cell_length_a [4.0281]
_cell_length_b [2.9958]
_cell_length_c [9.2078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZnB]
_chemical_formula_sum '[Zn5 B5]'
_cell_volume [109.9934]
_cell_formula_units_Z [5]
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  1  0.2494  0.5000  0.9490  1
  Zn  Zn1  1  0.3370  0.0000  0.2063  1
  Zn  Zn2  1  0.6869  0.5000  0.7716  1
  Zn  Zn3  1  0.7753  0.0000  0.0297  1
  Zn  Zn4  1  0.8830  0.5000  0.3128  1
  B  B5  1  0.1496  0.5000  0.6594  1
  B  B6  1  0.3436  0.0000  0.5999  1
  B  B7  1  0.4073  0.5000  0.4055  1
  B  B8  1  0.5865  0.0000  0.4599  1
  B  B9  1  0.9146  0.0000  0.6057  1
]