data_Ca11(CN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.57
_cell_length_b   14.57
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca11(CN5)2
_chemical_formula_sum   'Ca22 C4 N20'
_cell_volume   767.17
_cell_formula_units_Z   2
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  Ca24  1  0.85  0.83  0.0  1.0
  Ca  Ca25  1  0.72  0.74  0.0  1.0
  Ca  Ca26  1  0.55  0.01  0.81  1.0
  Ca  Ca27  1  0.02  0.56  0.81  1.0
  Ca  Ca28  1  0.83  0.85  0.0  1.0
  Ca  Ca29  1  0.01  0.55  0.81  1.0
  Ca  Ca30  1  0.56  0.02  0.81  1.0
  Ca  Ca31  1  0.74  0.72  0.0  1.0
  Ca  Ca32  1  0.13  0.44  0.0  1.0
  Ca  Ca33  1  0.85  0.85  0.81  1.0
  Ca  Ca34  1  0.72  0.72  0.81  1.0
  Ca  Ca35  1  0.44  0.13  0.0  1.0
  Ca  Ca36  1  1.0  0.27  0.0  1.0
  Ca  Ca37  1  0.57  0.3  0.0  1.0
  Ca  Ca38  1  0.98  0.29  0.81  1.0
  Ca  Ca39  1  0.59  0.28  0.81  1.0
  Ca  Ca40  1  0.27  1.0  0.0  1.0
  Ca  Ca41  1  0.29  0.98  0.81  1.0
  Ca  Ca42  1  0.28  0.59  0.81  1.0
  Ca  Ca43  1  0.3  0.57  0.0  1.0
  Ca  Ca44  1  0.29  0.29  0.81  1.0
  Ca  Ca45  1  0.0  0.0  0.0  1.0
  C  C0  1  0.89  0.89  0.0  1.0
  C  C1  1  0.97  0.6  0.81  1.0
  C  C2  1  0.6  0.97  0.81  1.0
  C  C3  1  0.68  0.68  0.0  1.0
  N  N4  1  0.77  0.77  0.0  1.0
  N  N5  1  0.09  0.48  0.81  1.0
  N  N6  1  0.48  0.09  0.81  1.0
  N  N7  1  0.8  0.8  0.0  1.0
  N  N8  1  0.01  0.01  0.0  1.0
  N  N9  1  0.84  0.73  0.81  1.0
  N  N10  1  0.73  0.84  0.81  1.0
  N  N11  1  0.56  0.56  0.0  1.0
  N  N12  1  0.16  0.53  0.0  1.0
  N  N13  1  0.41  0.04  0.0  1.0
  N  N14  1  0.82  0.69  0.81  1.0
  N  N15  1  0.75  0.88  0.81  1.0
  N  N16  1  0.53  0.16  0.0  1.0
  N  N17  1  0.69  0.82  0.81  1.0
  N  N18  1  0.88  0.75  0.81  1.0
  N  N19  1  0.04  0.41  0.0  1.0
  N  N20  1  0.59  0.59  0.0  1.0
  N  N21  1  0.26  0.31  0.81  1.0
  N  N22  1  0.98  0.98  0.0  1.0
  N  N23  1  0.31  0.26  0.81  1.0

data_Ca11(CN5)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   20.61
_cell_length_b   20.61
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca11(CN5)2
_chemical_formula_sum   'Ca44 C8 N40'
_cell_volume   1534.34
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.13  0.13  -0.0  1.0
  Ca  Ca1  4  0.13  0.15  0.81  1.0
  Ca  Ca2  4  0.23  0.49  -0.0  1.0
  Ca  Ca3  4  0.28  0.27  0.81  1.0
  Ca  Ca4  4  0.29  0.15  -0.0  1.0
  Ca  Ca5  4  0.29  0.27  0.81  1.0
  Ca  Ca6  4  0.34  0.49  -0.0  1.0
  Ca  Ca7  4  0.44  0.15  0.81  1.0
  Ca  Ca8  4  0.44  0.13  -0.0  1.0
  Ca  Ca9  2  0.0  0.0  0.0  1.0
  Ca  Ca10  2  0.22  0.5  0.81  1.0
  Ca  Ca11  2  0.29  0.0  0.81  1.0
  Ca  Ca12  2  0.35  0.5  0.81  1.0
  C  C13  4  0.29  0.32  0.81  1.0
  C  C14  2  0.18  0.5  -0.0  1.0
  C  C15  2  0.39  0.5  -0.0  1.0
  N  N16  4  0.22  0.19  -0.0  1.0
  N  N17  4  0.26  0.44  0.81  1.0
  N  N18  4  0.29  0.02  0.81  1.0
  N  N19  4  0.29  0.2  0.81  1.0
  N  N20  4  0.29  0.44  0.81  1.0
  N  N21  4  0.31  0.44  0.81  1.0
  N  N22  4  0.35  0.19  -0.0  1.0
  N  N23  2  0.01  0.0  -0.0  1.0
  N  N24  2  0.06  0.5  -0.0  1.0
  N  N25  2  0.09  0.5  -0.0  1.0
  N  N26  2  0.27  0.5  -0.0  1.0
  N  N27  2  0.3  0.5  -0.0  1.0
  N  N28  2  0.48  0.5  -0.0  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca C C C C N N N N N N N N N N N N N N N N N N N N
Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca 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 4 o o o 0 9 o o - 0 22 o o o 0 29 o o o 1 7 o o o 1 10 o o - 1 25 o o o 1 26 o o o 2 6 o o o 2 24 o - o 3 5 o o o 3 23 - o o 4 9 o o - 4 22 o o o 4 29 o o o 5 23 - o o 6 24 o - o 7 10 o o - 7 25 o o o 7 26 o o o 8 27 o o - 8 34 o o o 8 41 o o o 9 22 o o + 10 25 o o + 11 28 o o - 11 35 o o o 11 38 o o o 12 14 o o - 13 15 o o - 16 17 o o - 18 19 o o + 20 43 o o o 20 45 o o o 21 30 o o o 21 44 - - o 26 29 o o o 27 34 o o + 27 41 o o + 28 35 o o + 28 38 o o + 31 36 o o o 31 40 o o o 32 39 o o o 32 37 o o o 33 42 o o o 