data_Sr4C2N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.03
_cell_length_b   7.1
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4C2N5
_chemical_formula_sum   'Sr16 C8 N20'
_cell_volume   660.97
_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
  Sr  Sr0  1  0.5  0.47  0.05  1.0
  Sr  Sr1  1  0.84  0.92  0.52  1.0
  Sr  Sr2  1  0.16  0.63  0.09  1.0
  Sr  Sr3  1  0.82  0.18  0.62  1.0
  Sr  Sr4  1  0.18  0.67  0.49  1.0
  Sr  Sr5  1  0.79  0.22  0.23  1.0
  Sr  Sr6  1  0.47  0.43  0.66  1.0
  Sr  Sr7  1  0.87  0.88  0.91  1.0
  Sr  Sr8  1  0.34  0.13  0.78  1.0
  Sr  Sr9  1  0.63  0.68  0.93  1.0
  Sr  Sr10  1  0.31  0.97  0.36  1.0
  Sr  Sr11  1  0.03  0.42  0.21  1.0
  Sr  Sr12  1  0.67  0.25  0.07  1.0
  Sr  Sr13  1  0.3  0.81  0.65  1.0
  Sr  Sr14  1  0.99  0.85  0.07  1.0
  Sr  Sr15  1  0.35  0.3  0.5  1.0
  C  C16  1  0.7  0.49  0.58  1.0
  C  C17  1  0.27  0.05  0.13  1.0
  C  C18  1  0.96  0.61  0.56  1.0
  C  C19  1  0.39  0.06  0.01  1.0
  C  C20  1  0.12  0.42  0.4  1.0
  C  C21  1  0.85  0.97  0.31  1.0
  C  C22  1  0.54  0.68  0.74  1.0
  C  C23  1  0.81  0.13  0.83  1.0
  N  N24  1  0.56  0.61  0.12  1.0
  N  N25  1  0.42  0.16  0.59  1.0
  N  N26  1  0.1  0.49  0.02  1.0
  N  N27  1  0.24  0.94  0.55  1.0
  N  N28  1  0.31  0.39  0.62  1.0
  N  N29  1  0.66  0.94  0.09  1.0
  N  N30  1  0.35  0.71  0.52  1.0
  N  N31  1  1.0  0.16  0.05  1.0
  N  N32  1  0.37  0.99  0.45  1.0
  N  N33  1  0.61  0.54  0.26  1.0
  N  N34  1  0.29  0.11  0.69  1.0
  N  N35  1  0.05  0.56  0.88  1.0
  N  N36  1  0.44  0.62  0.59  1.0
  N  N37  1  0.54  0.07  0.12  1.0
  N  N38  1  0.22  0.48  0.55  1.0
  N  N39  1  0.12  0.03  0.02  1.0
  N  N40  1  0.22  0.07  0.33  1.0
  N  N41  1  0.75  0.62  0.38  1.0
  N  N42  1  0.44  0.03  0.81  1.0
  N  N43  1  0.9  0.48  0.76  1.0

data_Sr4C2N5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.1
_cell_length_b   7.27
_cell_length_c   13.03
_cell_angle_alpha   100.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sr4C2N5
_chemical_formula_sum   'Sr16 C8 N20'
_cell_volume   660.97
_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
  Sr  Sr0  2  0.08  0.71  0.02  1.0
  Sr  Sr1  2  0.13  0.55  0.49  1.0
  Sr  Sr2  2  0.17  0.16  0.46  1.0
  Sr  Sr3  2  0.2  1.0  0.34  1.0
  Sr  Sr4  2  0.25  0.43  0.03  1.0
  Sr  Sr5  2  0.37  0.14  0.7  1.0
  Sr  Sr6  2  0.38  0.59  0.14  1.0
  Sr  Sr7  2  0.42  0.98  0.17  1.0
  C  C8  2  0.01  0.94  0.06  1.0
  C  C9  2  0.08  0.76  0.48  1.0
  C  C10  2  0.37  0.33  0.79  1.0
  C  C11  2  0.44  0.51  0.37  1.0
  N  N12  2  0.02  0.05  0.21  1.0
  N  N13  2  0.02  0.26  0.89  1.0
  N  N14  2  0.06  0.62  0.96  1.0
  N  N15  2  0.11  0.52  0.09  1.0
  N  N16  2  0.11  0.98  0.67  1.0
  N  N17  2  0.34  0.55  0.98  1.0
  N  N18  2  0.43  0.69  0.58  1.0
  N  N19  2  0.43  0.48  0.89  1.0
  N  N20  2  0.44  0.95  0.77  1.0
  N  N21  2  0.49  0.19  0.28  1.0

Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr C C C C C C C C N N N N N N N N N N N N N N N N N N N N
Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr C C C C C C C C N N N N N N N N N N N N N N N N N N N N 0 24 o o o 1 21 o o o 2 26 o o o 3 23 o o o 4 38 o o o 5 12 o o o 5 21 o - o 6 36 o o o 7 23 o + o 7 14 o o + 8 34 o o o 8 19 o o + 8 42 o o o 9 24 o o + 9 22 o o o 9 29 o o + 10 32 o o o 10 17 o + o 10 40 o + o 11 20 o o o 11 26 o o o 11 31 - o o 12 29 o - o 12 37 o o o 13 27 o o o 13 30 o o o 14 31 o + o 14 39 + + o 15 28 o o o 15 25 o o o 16 41 o o o 17 39 o o o 17 40 o o o 17 19 o o o 18 43 o o o 19 42 o o - 19 37 o o o 20 38 o o o 22 36 o o o 24 33 o o o 25 32 o - o 26 35 o o - 27 34 o + o 28 38 o o o 29 37 o + o 30 36 o o o 31 39 + o o 33 41 o o o 35 43 - o o 