data_Ba7CN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.31
_cell_length_b   7.12
_cell_length_c   13.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba7CN6
_chemical_formula_sum   'Ba28 C4 N24'
_cell_volume   1220.79
_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
  Ba  Ba0  1  0.62  0.3  0.81  1.0
  Ba  Ba1  1  0.54  0.38  0.85  1.0
  Ba  Ba2  1  0.77  0.38  0.11  1.0
  Ba  Ba3  1  0.7  0.3  0.07  1.0
  Ba  Ba4  1  0.7  0.82  0.11  1.0
  Ba  Ba5  1  0.77  0.74  0.07  1.0
  Ba  Ba6  1  0.54  0.74  0.81  1.0
  Ba  Ba7  1  0.62  0.82  0.85  1.0
  Ba  Ba8  1  0.54  0.18  0.65  1.0
  Ba  Ba9  1  0.61  0.5  0.69  1.0
  Ba  Ba10  1  0.7  0.5  0.27  1.0
  Ba  Ba11  1  0.77  0.18  0.23  1.0
  Ba  Ba12  1  0.77  0.94  0.27  1.0
  Ba  Ba13  1  0.7  0.62  0.23  1.0
  Ba  Ba14  1  0.61  0.62  0.65  1.0
  Ba  Ba15  1  0.54  0.94  0.69  1.0
  Ba  Ba16  1  0.74  0.5  0.87  1.0
  Ba  Ba17  1  0.42  0.18  0.9  1.0
  Ba  Ba18  1  0.89  0.18  0.06  1.0
  Ba  Ba19  1  0.58  0.5  0.02  1.0
  Ba  Ba20  1  0.58  0.62  0.06  1.0
  Ba  Ba21  1  0.89  0.94  0.02  1.0
  Ba  Ba22  1  0.42  0.94  0.87  1.0
  Ba  Ba23  1  0.74  0.62  0.9  1.0
  Ba  Ba24  1  0.0  0.46  0.44  1.0
  Ba  Ba25  1  0.16  0.1  0.48  1.0
  Ba  Ba26  1  0.0  0.66  0.48  1.0
  Ba  Ba27  1  0.16  0.02  0.44  1.0
  C  C28  1  0.0  0.62  0.44  1.0
  C  C29  1  0.16  0.06  0.48  1.0
  C  C30  1  0.0  0.5  0.48  1.0
  C  C31  1  0.16  0.06  0.44  1.0
  N  N32  1  0.2  0.71  0.96  1.0
  N  N33  1  0.96  0.97  1.0  1.0
  N  N34  1  0.36  0.97  0.97  1.0
  N  N35  1  0.12  0.71  0.93  1.0
  N  N36  1  0.12  0.41  0.97  1.0
  N  N37  1  0.36  0.15  0.93  1.0
  N  N38  1  0.96  0.15  0.96  1.0
  N  N39  1  0.2  0.41  1.0  1.0
  N  N40  1  0.89  0.34  0.87  1.0
  N  N41  1  0.27  0.34  0.83  1.0
  N  N42  1  0.04  0.34  0.05  1.0
  N  N43  1  0.43  0.34  0.09  1.0
  N  N44  1  0.43  0.78  0.05  1.0
  N  N45  1  0.04  0.78  0.09  1.0
  N  N46  1  0.27  0.78  0.87  1.0
  N  N47  1  0.89  0.78  0.83  1.0
  N  N48  1  0.79  0.94  0.25  1.0
  N  N49  1  0.37  0.74  0.29  1.0
  N  N50  1  0.94  0.74  0.67  1.0
  N  N51  1  0.53  0.94  0.64  1.0
  N  N52  1  0.53  0.18  0.67  1.0
  N  N53  1  0.94  0.38  0.64  1.0
  N  N54  1  0.37  0.38  0.25  1.0
  N  N55  1  0.79  0.18  0.29  1.0

data_Ba7CN6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.12
_cell_length_b   12.31
_cell_length_c   13.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba7CN6
_chemical_formula_sum   'Ba28 C4 N24'
_cell_volume   1220.79
_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
  Ba  Ba0  1  0.06  0.23  0.73  1.0
  Ba  Ba1  1  0.06  0.46  0.31  1.0
  Ba  Ba2  1  0.06  0.11  0.98  1.0
  Ba  Ba3  1  0.06  0.58  0.13  1.0
  Ba  Ba4  1  0.18  0.3  0.89  1.0
  Ba  Ba5  1  0.18  0.38  0.15  1.0
  Ba  Ba6  1  0.26  0.23  0.93  1.0
  Ba  Ba7  1  0.26  0.46  0.19  1.0
  Ba  Ba8  1  0.34  -0.0  0.52  1.0
  Ba  Ba9  1  0.38  0.26  0.1  1.0
  Ba  Ba10  1  0.38  0.42  0.94  1.0
  Ba  Ba11  1  0.38  0.3  0.77  1.0
  Ba  Ba12  1  0.38  0.39  0.35  1.0
  Ba  Ba13  1  0.5  0.3  0.73  1.0
  Ba  Ba14  1  0.5  0.39  0.31  1.0
  Ba  Ba15  1  0.5  0.26  0.13  1.0
  Ba  Ba16  1  0.5  0.42  0.98  1.0
  Ba  Ba17  1  0.54  -0.0  0.56  1.0
  Ba  Ba18  1  0.62  0.23  0.89  1.0
  Ba  Ba19  1  0.62  0.46  0.15  1.0
  Ba  Ba20  1  0.7  0.3  0.93  1.0
  Ba  Ba21  1  0.7  0.38  0.19  1.0
  Ba  Ba22  1  0.82  0.11  0.94  1.0
  Ba  Ba23  1  0.82  0.58  0.1  1.0
  Ba  Ba24  1  0.82  0.23  0.77  1.0
  Ba  Ba25  1  0.82  0.46  0.35  1.0
  Ba  Ba26  1  0.9  0.84  0.52  1.0
  Ba  Ba27  1  0.98  0.84  0.56  1.0
  C  C28  1  0.38  -0.0  0.56  1.0
  C  C29  1  0.5  -0.0  0.52  1.0
  C  C30  1  0.94  0.84  0.56  1.0
  C  C31  1  0.94  0.84  0.52  1.0
  N  N32  1  0.03  0.04  0.0  1.0
  N  N33  1  0.03  0.64  0.03  1.0
  N  N34  1  0.06  0.21  0.75  1.0
  N  N35  1  0.06  0.47  0.36  1.0
  N  N36  1  0.22  0.11  0.17  1.0
  N  N37  1  0.22  0.57  0.95  1.0
  N  N38  1  0.22  0.73  0.13  1.0
  N  N39  1  0.22  0.96  0.91  1.0
  N  N40  1  0.26  0.06  0.33  1.0
  N  N41  1  0.26  0.63  0.71  1.0
  N  N42  1  0.29  0.8  0.04  1.0
  N  N43  1  0.29  0.88  0.07  1.0
  N  N44  1  0.59  0.8  0.0  1.0
  N  N45  1  0.59  0.88  0.03  1.0
  N  N46  1  0.62  0.06  0.36  1.0
  N  N47  1  0.62  0.63  0.75  1.0
  N  N48  1  0.66  0.73  0.17  1.0
  N  N49  1  0.66  0.96  0.95  1.0
  N  N50  1  0.66  0.11  0.13  1.0
  N  N51  1  0.66  0.57  0.91  1.0
  N  N52  1  0.82  0.21  0.71  1.0
  N  N53  1  0.82  0.47  0.33  1.0
  N  N54  1  0.85  0.04  0.04  1.0
  N  N55  1  0.85  0.64  0.07  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba C C C C N N N N N N N N N N N N N N N N N N N N N N N N