data_Ca2BHN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14
_cell_length_b   3.64
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BHN2
_chemical_formula_sum   'Ca8 B4 H4 N8'
_cell_volume   330.04
_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
  Ca  Ca4  1  0.61  0.91  0.2  1.0
  Ca  Ca5  1  0.34  0.73  0.51  1.0
  Ca  Ca6  1  0.91  0.73  0.37  1.0
  Ca  Ca7  1  0.18  0.91  0.68  1.0
  Ca  Ca8  1  0.96  0.73  0.24  1.0
  Ca  Ca9  1  0.23  0.91  0.55  1.0
  Ca  Ca10  1  0.8  0.91  0.41  1.0
  Ca  Ca11  1  0.53  0.73  0.72  1.0
  B  B0  1  0.71  0.91  0.71  1.0
  B  B1  1  0.14  0.91  0.17  1.0
  B  B2  1  1.0  0.73  0.75  1.0
  B  B3  1  0.43  0.73  0.21  1.0
  H  H12  1  0.38  0.73  0.99  1.0
  H  H13  1  0.94  0.73  0.89  1.0
  H  H14  1  0.19  0.91  0.03  1.0
  H  H15  1  0.76  0.91  0.93  1.0
  N  N16  1  0.95  0.91  0.59  1.0
  N  N17  1  0.94  0.91  0.11  1.0
  N  N18  1  0.51  0.91  0.77  1.0
  N  N19  1  0.38  0.91  0.29  1.0
  N  N20  1  0.75  0.73  0.63  1.0
  N  N21  1  0.63  0.73  0.15  1.0
  N  N22  1  0.2  0.73  0.81  1.0
  N  N23  1  0.19  0.73  0.33  1.0

data_Ca2BHN2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.64
_cell_length_b   9.14
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2BHN2
_chemical_formula_sum   'Ca8 B4 H4 N8'
_cell_volume   330.04
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.09  0.23  0.45  1.0
  Ca  Ca1  2  0.09  0.66  0.59  1.0
  Ca  Ca2  2  0.09  0.04  0.24  1.0
  Ca  Ca3  2  0.09  0.61  0.72  1.0
  B  B4  2  0.09  0.14  0.75  1.0
  B  B5  2  0.09  0.57  0.21  1.0
  H  H6  2  0.09  0.19  0.97  1.0
  H  H7  2  0.09  0.62  0.07  1.0
  N  N8  2  0.09  0.37  0.15  1.0
  N  N9  2  0.09  0.38  0.63  1.0
  N  N10  2  0.09  0.81  0.33  1.0
  N  N11  2  0.09  0.94  0.81  1.0

Ca Ca Ca Ca Ca Ca Ca Ca B B B B H H H H N N N N N N N N
Ca Ca Ca Ca Ca Ca Ca Ca B B B B H H H H N N N N N N N N 0 21 o o o 1 5 o o o 1 23 o o o 2 6 o o o 2 4 o o o 2 16 o o o 3 22 o o o 3 5 o o o 3 10 - o o 3 16 - o o 4 17 o o o 4 9 + o o 4 23 + o o 5 23 o o o 6 16 o o o 7 18 o o o 8 20 o o o 9 17 - o o 9 23 o o o 9 14 o o o 10 16 o o o 10 13 o o o 10 22 + o o 11 19 o o o 12 14 o o + 13 15 o o o 16 20 o o o 19 23 o o o 