data_CaB2H3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.63
_cell_length_c   15.93
_cell_angle_alpha   90.0
_cell_angle_beta   92.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2H3
_chemical_formula_sum   'Ca4 B8 H12'
_cell_volume   204.63
_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  Ca8  1  0.89  0.1  0.83  1.0
  Ca  Ca9  1  0.59  0.72  0.79  1.0
  Ca  Ca10  1  0.35  0.91  0.13  1.0
  Ca  Ca11  1  0.05  0.53  0.09  1.0
  B  B0  1  0.92  0.57  0.9  1.0
  B  B1  1  0.35  0.2  0.14  1.0
  B  B2  1  0.65  0.61  0.18  1.0
  B  B3  1  0.23  0.87  0.94  1.0
  B  B4  1  0.71  0.76  0.98  1.0
  B  B5  1  0.29  0.01  0.73  1.0
  B  B6  1  0.59  0.43  0.77  1.0
  B  B7  1  0.02  0.05  0.02  1.0
  H  H12  1  0.04  0.56  0.03  1.0
  H  H13  1  0.66  0.45  0.59  1.0
  H  H14  1  0.23  0.59  0.93  1.0
  H  H15  1  0.53  0.85  0.97  1.0
  H  H16  1  0.35  0.37  0.55  1.0
  H  H17  1  0.35  0.88  0.08  1.0
  H  H18  1  0.59  0.75  0.84  1.0
  H  H19  1  0.59  0.26  0.37  1.0
  H  H20  1  0.4  0.77  0.94  1.0
  H  H21  1  0.71  0.04  0.98  1.0
  H  H22  1  0.28  0.18  0.32  1.0
  H  H23  1  0.9  0.07  0.88  1.0

data_CaB2H3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.55
_cell_length_b   3.63
_cell_length_c   15.93
_cell_angle_alpha   90.0
_cell_angle_beta   92.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaB2H3
_chemical_formula_sum   'Ca4 B8 H12'
_cell_volume   204.63
_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  0.12  0.4  0.33  1.0
  Ca  Ca1  2  0.42  0.78  0.37  1.0
  B  B2  2  0.12  0.11  0.32  1.0
  B  B3  2  0.18  0.3  0.73  1.0
  B  B4  2  0.24  0.45  0.52  1.0
  B  B5  2  0.45  0.26  0.44  1.0
  H  H6  2  0.06  0.54  0.52  1.0
  H  H7  2  0.12  0.95  0.91  1.0
  H  H8  2  0.12  0.43  0.38  1.0
  H  H9  2  0.19  0.13  0.13  1.0
  H  H10  2  0.24  0.73  0.53  1.0
  H  H11  2  0.43  0.75  0.42  1.0

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