data_Ta2(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.69
_cell_length_b   10.69
_cell_length_c   10.69
_cell_angle_alpha   28.67
_cell_angle_beta   28.67
_cell_angle_gamma   28.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2(CN2)3
_chemical_formula_sum   'Ta4 C6 N12'
_cell_volume   248.55
_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
  Ta  Ta0  1  0.0  0.0  0.51  1.0
  Ta  Ta1  1  0.0  0.0  0.14  1.0
  Ta  Ta2  1  0.0  0.0  0.22  1.0
  Ta  Ta3  1  0.0  0.0  0.59  1.0
  C  C4  1  0.1  0.47  0.8  1.0
  C  C5  1  0.78  0.98  0.8  1.0
  C  C6  1  0.13  0.55  0.8  1.0
  C  C7  1  0.22  0.02  0.92  1.0
  C  C8  1  0.87  0.45  0.92  1.0
  C  C9  1  0.9  0.53  0.92  1.0
  N  N10  1  0.12  0.97  0.7  1.0
  N  N11  1  0.96  0.38  0.7  1.0
  N  N12  1  0.92  0.64  0.7  1.0
  N  N13  1  0.08  0.59  0.57  1.0
  N  N14  1  0.68  0.91  0.57  1.0
  N  N15  1  0.23  0.5  0.57  1.0
  N  N16  1  0.88  0.03  0.03  1.0
  N  N17  1  0.04  0.62  0.03  1.0
  N  N18  1  0.08  0.36  0.03  1.0
  N  N19  1  0.92  0.41  0.15  1.0
  N  N20  1  0.32  0.09  0.15  1.0
  N  N21  1  0.77  0.5  0.15  1.0

data_Ta2(CN2)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   10.69
_cell_angle_alpha   75.66
_cell_angle_beta   75.66
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ta2(CN2)3
_chemical_formula_sum   'Ta4 C6 N12'
_cell_volume   248.55
_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
  Ta  Ta0  2  0.0  0.28  0.22  1.0
  Ta  Ta1  2  0.0  0.36  0.14  1.0
  C  C2  2  0.02  0.06  0.2  1.0
  C  C3  2  0.45  0.06  0.12  1.0
  C  C4  2  0.47  0.94  0.99  1.0
  N  N5  2  0.03  0.17  0.43  1.0
  N  N6  2  0.09  0.29  0.81  1.0
  N  N7  2  0.36  0.17  0.89  1.0
  N  N8  2  0.38  0.83  0.32  1.0
  N  N9  2  0.41  0.29  0.88  1.0
  N  N10  2  0.5  0.29  0.95  1.0

Ta Ta Ta Ta C C C C C C N N N N N N N N N N N N