data_Ca(C2N3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   7.74
_cell_angle_alpha   99.09
_cell_angle_beta   99.09
_cell_angle_gamma   51.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(C2N3)2
_chemical_formula_sum   'Ca2 C8 N12'
_cell_volume   285.21
_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  Ca8  1  0.88  0.45  0.9  1.0
  Ca  Ca9  1  0.21  0.55  0.71  1.0
  C  C0  1  0.72  0.29  0.12  1.0
  C  C1  1  0.63  0.18  0.33  1.0
  C  C2  1  0.14  0.18  0.48  1.0
  C  C3  1  0.05  0.29  0.69  1.0
  C  C4  1  0.04  0.71  0.93  1.0
  C  C5  1  0.95  0.82  0.14  1.0
  C  C6  1  0.46  0.82  0.29  1.0
  C  C7  1  0.37  0.71  0.5  1.0
  N  N10  1  0.04  0.42  0.55  1.0
  N  N11  1  0.36  0.29  0.61  1.0
  N  N12  1  0.77  0.15  0.04  1.0
  N  N13  1  0.0  0.15  0.77  1.0
  N  N14  1  0.41  0.29  0.2  1.0
  N  N15  1  0.73  0.42  0.26  1.0
  N  N16  1  0.37  0.58  0.36  1.0
  N  N17  1  0.68  0.71  0.42  1.0
  N  N18  1  0.09  0.85  0.84  1.0
  N  N19  1  0.32  0.85  0.58  1.0
  N  N20  1  0.73  0.71  0.01  1.0
  N  N21  1  0.05  0.58  0.07  1.0

data_Ca(C2N3)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.02
_cell_length_b   6.91
_cell_length_c   7.74
_cell_angle_alpha   99.09
_cell_angle_beta   90.0
_cell_angle_gamma   115.79
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca(C2N3)2
_chemical_formula_sum   'Ca2 C8 N12'
_cell_volume   285.21
_cell_formula_units_Z   2
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  0.45  0.79  0.1  1.0
  C  C1  2  0.18  0.27  0.52  1.0
  C  C2  2  0.18  0.78  0.67  1.0
  C  C3  2  0.29  0.46  0.31  1.0
  C  C4  2  0.29  0.79  0.88  1.0
  N  N5  2  0.15  0.37  0.23  1.0
  N  N6  2  0.15  0.61  0.96  1.0
  N  N7  2  0.29  0.11  0.8  1.0
  N  N8  2  0.29  0.16  0.39  1.0
  N  N9  2  0.42  0.6  0.45  1.0
  N  N10  2  0.42  0.92  0.74  1.0

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