data_[B36Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.4436]
_cell_length_b [15.6386]
_cell_length_c [9.7180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BCl]
_chemical_formula_sum '[B36 Cl36]'
_cell_volume [2592.3155]
_cell_formula_units_Z [36]
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
[
  B  B0  4  0.0397  0.2559  0.7471  1
  B  B1  4  0.1647  0.4478  0.3961  1
  B  B2  4  0.1678  0.4247  0.2340  1
  B  B3  4  0.3123  0.0879  0.5816  1
  B  B4  4  0.3422  0.0848  0.7565  1
  B  B5  4  0.4794  0.2452  0.2600  1
  B  B6  2  0.0985  0.5000  0.2546  1
  B  B7  2  0.2312  0.5000  0.6586  1
  B  B8  2  0.2394  0.0000  0.3473  1
  B  B9  2  0.2706  0.0000  0.5093  1
  B  B10  2  0.3125  0.5000  0.5853  1
  B  B11  2  0.4003  0.0000  0.7835  1
  Cl  Cl12  4  0.0875  0.1587  0.7619  1
  Cl  Cl13  4  0.1630  0.4010  0.5682  1
  Cl  Cl14  4  0.1883  0.3521  0.1154  1
  Cl  Cl15  4  0.3191  0.1569  0.8800  1
  Cl  Cl16  4  0.3284  0.1820  0.4866  1
  Cl  Cl17  4  0.3576  0.4046  0.5542  1
  Cl  Cl18  4  0.4345  0.3415  0.2058  1
  Cl  Cl19  2  0.0028  0.5000  0.8210  1
  Cl  Cl20  2  0.2209  0.0000  0.1712  1
  Cl  Cl21  2  0.2429  0.5000  0.8435  1
  Cl  Cl22  2  0.4986  0.0000  0.1850  1
]