data_CeBN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.8
_cell_length_c   7.76
_cell_angle_alpha   105.92
_cell_angle_beta   90.73
_cell_angle_gamma   115.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeBN2
_chemical_formula_sum   'Ce6 B6 N12'
_cell_volume   299.45
_cell_formula_units_Z   6
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
  Ce  Ce6  1  0.25  0.67  0.44  1.0
  Ce  Ce7  1  0.22  0.41  0.22  1.0
  Ce  Ce8  1  0.46  0.34  0.12  1.0
  Ce  Ce9  1  0.13  0.39  0.26  1.0
  Ce  Ce10  1  0.37  0.32  0.16  1.0
  Ce  Ce11  1  0.34  0.06  0.94  1.0
  B  B0  1  0.29  0.32  0.1  1.0
  B  B1  1  0.51  0.02  0.66  1.0
  B  B2  1  0.3  0.49  0.41  1.0
  B  B3  1  0.28  0.24  0.97  1.0
  B  B4  1  0.08  0.71  0.72  1.0
  B  B5  1  0.3  0.41  0.28  1.0
  N  N12  1  0.92  0.09  0.3  1.0
  N  N13  1  0.89  0.25  0.18  1.0
  N  N14  1  0.44  0.95  0.28  1.0
  N  N15  1  0.85  0.56  0.86  1.0
  N  N16  1  0.84  0.35  0.8  1.0
  N  N17  1  0.91  0.27  0.06  1.0
  N  N18  1  0.68  0.47  0.32  1.0
  N  N19  1  0.75  0.38  0.58  1.0
  N  N20  1  0.74  0.17  0.52  1.0
  N  N21  1  0.15  0.78  0.1  1.0
  N  N22  1  0.7  0.49  0.2  1.0
  N  N23  1  0.67  0.64  0.08  1.0

data_CeBN2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.61
_cell_length_b   6.8
_cell_length_c   7.76
_cell_angle_alpha   105.92
_cell_angle_beta   90.73
_cell_angle_gamma   115.47
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CeBN2
_chemical_formula_sum   'Ce6 B6 N12'
_cell_volume   299.45
_cell_formula_units_Z   6
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
  Ce  Ce0  2  0.05  0.69  0.75  1.0
  Ce  Ce1  2  0.07  0.95  0.97  1.0
  Ce  Ce2  2  0.17  0.98  0.93  1.0
  B  B3  2  0.0  0.04  0.09  1.0
  B  B4  2  0.01  0.13  0.22  1.0
  B  B5  2  0.21  0.66  0.47  1.0
  N  N6  2  0.15  0.58  0.09  1.0
  N  N7  2  0.37  0.28  0.89  1.0
  N  N8  2  0.39  0.1  0.13  1.0
  N  N9  2  0.41  0.12  0.01  1.0
  N  N10  2  0.45  0.8  0.33  1.0
  N  N11  2  0.45  0.02  0.39  1.0

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