data_CaB4(H10N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.4
_cell_length_b   7.99
_cell_length_c   7.99
_cell_angle_alpha   117.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB4(H10N)2
_chemical_formula_sum   'Ca2 B8 H40 N4'
_cell_volume   473.87
_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
  Ca  Ca0  1  0.0  0.0  0.63  1.0
  Ca  Ca1  1  0.2  0.0  0.51  1.0
  B  B2  1  0.74  0.13  0.85  1.0
  B  B3  1  0.65  0.87  0.85  1.0
  B  B4  1  0.45  0.13  0.98  1.0
  B  B5  1  0.94  0.87  0.98  1.0
  B  B6  1  0.49  0.89  0.62  1.0
  B  B7  1  0.91  0.11  0.62  1.0
  B  B8  1  0.11  0.89  0.74  1.0
  B  B9  1  0.29  0.11  0.74  1.0
  H  H10  1  0.48  0.9  0.03  1.0
  H  H11  1  0.92  0.1  0.03  1.0
  H  H12  1  0.72  0.9  0.9  1.0
  H  H13  1  0.67  0.1  0.9  1.0
  H  H14  1  0.42  0.9  0.65  1.0
  H  H15  1  0.97  0.1  0.65  1.0
  H  H16  1  0.77  0.9  0.52  1.0
  H  H17  1  0.62  0.1  0.52  1.0
  H  H18  1  0.81  0.18  0.42  1.0
  H  H19  1  0.58  0.82  0.42  1.0
  H  H20  1  0.39  0.35  0.42  1.0
  H  H21  1  0.01  0.65  0.42  1.0
  H  H22  1  0.65  0.23  0.56  1.0
  H  H23  1  0.75  0.77  0.56  1.0
  H  H24  1  0.55  0.23  0.69  1.0
  H  H25  1  0.85  0.77  0.69  1.0
  H  H26  1  0.07  0.73  0.68  1.0
  H  H27  1  0.33  0.27  0.68  1.0
  H  H28  1  0.13  0.73  0.81  1.0
  H  H29  1  0.27  0.27  0.81  1.0
  H  H30  1  0.14  0.92  0.99  1.0
  H  H31  1  0.26  0.08  0.99  1.0
  H  H32  1  0.06  0.75  0.99  1.0
  H  H33  1  0.33  0.25  0.99  1.0
  H  H34  1  0.08  0.91  0.31  1.0
  H  H35  1  0.32  0.09  0.31  1.0
  H  H36  1  0.12  0.91  0.43  1.0
  H  H37  1  0.28  0.09  0.43  1.0
  H  H38  1  0.25  0.96  0.42  1.0
  H  H39  1  0.15  0.04  0.42  1.0
  H  H40  1  0.95  0.13  0.42  1.0
  H  H41  1  0.45  0.87  0.42  1.0
  H  H42  1  0.79  0.26  0.83  1.0
  H  H43  1  0.61  0.74  0.83  1.0
  H  H44  1  0.41  0.26  0.96  1.0
  H  H45  1  0.99  0.74  0.96  1.0
  H  H46  1  0.69  0.12  0.17  1.0
  H  H47  1  0.71  0.88  0.17  1.0
  H  H48  1  0.51  0.29  0.17  1.0
  H  H49  1  0.89  0.71  0.17  1.0
  N  N50  1  0.19  0.43  0.6  1.0
  N  N51  1  0.2  0.57  0.6  1.0
  N  N52  1  0.0  0.43  0.47  1.0
  N  N53  1  0.39  0.57  0.47  1.0

data_CaB4(H10N)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB4(H10N)2
_chemical_formula_sum   'Ca2 B8 H40 N4'
_cell_volume   473.87
_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
  Ca  Ca0  1  0.0  0.51  0.2  1.0
  Ca  Ca1  1  0.0  0.63  0.0  1.0
  B  B2  1  0.11  0.62  0.91  1.0
  B  B3  1  0.11  0.74  0.29  1.0
  B  B4  1  0.13  0.85  0.74  1.0
  B  B5  1  0.13  0.98  0.45  1.0
  B  B6  1  0.87  0.85  0.65  1.0
  B  B7  1  0.87  0.98  0.94  1.0
  B  B8  1  0.89  0.62  0.49  1.0
  B  B9  1  0.89  0.74  0.11  1.0
  H  H10  1  0.04  0.42  0.15  1.0
  H  H11  1  0.08  0.99  0.26  1.0
  H  H12  1  0.09  0.31  0.32  1.0
  H  H13  1  0.09  0.43  0.28  1.0
  H  H14  1  0.1  0.52  0.62  1.0
  H  H15  1  0.1  0.65  0.97  1.0
  H  H16  1  0.1  0.03  0.92  1.0
  H  H17  1  0.1  0.9  0.67  1.0
  H  H18  1  0.12  0.17  0.69  1.0
  H  H19  1  0.13  0.42  0.95  1.0
  H  H20  1  0.18  0.42  0.81  1.0
  H  H21  1  0.23  0.56  0.65  1.0
  H  H22  1  0.23  0.69  0.55  1.0
  H  H23  1  0.25  0.99  0.33  1.0
  H  H24  1  0.26  0.83  0.79  1.0
  H  H25  1  0.26  0.96  0.41  1.0
  H  H26  1  0.27  0.68  0.33  1.0
  H  H27  1  0.27  0.81  0.27  1.0
  H  H28  1  0.29  0.17  0.51  1.0
  H  H29  1  0.35  0.42  0.39  1.0
  H  H30  1  0.65  0.42  0.01  1.0
  H  H31  1  0.71  0.17  0.89  1.0
  H  H32  1  0.73  0.68  0.07  1.0
  H  H33  1  0.73  0.81  0.13  1.0
  H  H34  1  0.74  0.83  0.61  1.0
  H  H35  1  0.74  0.96  0.99  1.0
  H  H36  1  0.75  0.99  0.06  1.0
  H  H37  1  0.77  0.56  0.75  1.0
  H  H38  1  0.77  0.69  0.85  1.0
  H  H39  1  0.82  0.42  0.58  1.0
  H  H40  1  0.87  0.42  0.45  1.0
  H  H41  1  0.88  0.17  0.71  1.0
  H  H42  1  0.9  0.03  0.48  1.0
  H  H43  1  0.9  0.9  0.72  1.0
  H  H44  1  0.9  0.52  0.77  1.0
  H  H45  1  0.9  0.65  0.42  1.0
  H  H46  1  0.91  0.31  0.08  1.0
  H  H47  1  0.91  0.43  0.12  1.0
  H  H48  1  0.92  0.99  0.14  1.0
  H  H49  1  0.96  0.42  0.25  1.0
  N  N50  1  0.43  0.47  0.0  1.0
  N  N51  1  0.43  0.6  0.19  1.0
  N  N52  1  0.57  0.47  0.39  1.0
  N  N53  1  0.57  0.6  0.2  1.0

Ca Ca B B B B B B B B H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H N N N N