data_TaN2Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.54
_cell_length_b   10.54
_cell_length_c   10.54
_cell_angle_alpha   140.03
_cell_angle_beta   140.03
_cell_angle_gamma   57.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaN2Cl5
_chemical_formula_sum   'Ta2 N4 Cl10'
_cell_volume   479.04
_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  0.31  1.0
  Ta  Ta1  1  0.0  0.0  0.14  1.0
  N  N2  1  0.0  0.0  0.0  1.0
  N  N3  1  0.0  0.6  0.61  1.0
  N  N4  1  0.6  0.0  0.61  1.0
  N  N5  1  0.0  0.0  0.23  1.0
  Cl  Cl6  1  0.65  0.65  0.12  1.0
  Cl  Cl7  1  0.95  0.95  0.34  1.0
  Cl  Cl8  1  0.95  0.05  0.34  1.0
  Cl  Cl9  1  0.05  0.95  0.34  1.0
  Cl  Cl10  1  0.95  0.95  0.11  1.0
  Cl  Cl11  1  0.65  0.65  0.88  1.0
  Cl  Cl12  1  0.05  0.95  0.11  1.0
  Cl  Cl13  1  0.95  0.05  0.11  1.0
  Cl  Cl14  1  0.0  0.0  0.99  1.0
  Cl  Cl15  1  0.0  0.0  0.46  1.0

data_TaN2Cl5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   10.19
_cell_length_b   10.19
_cell_length_c   10.54
_cell_angle_alpha   90.0
_cell_angle_beta   118.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaN2Cl5
_chemical_formula_sum   'Ta4 N8 Cl20'
_cell_volume   958.09
_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
  Ta  Ta0  2  0.0  0.0  0.69  1.0
  Ta  Ta1  2  0.0  0.0  0.86  1.0
  N  N2  4  0.3  0.3  0.99  1.0
  N  N3  2  0.0  0.0  0.0  1.0
  N  N4  2  0.0  0.0  0.77  1.0
  Cl  Cl5  4  0.0  0.05  0.66  1.0
  Cl  Cl6  4  0.0  0.05  0.89  1.0
  Cl  Cl7  2  0.0  0.0  0.01  1.0
  Cl  Cl8  2  0.0  0.0  0.54  1.0
  Cl  Cl9  2  0.15  0.5  0.42  1.0
  Cl  Cl10  2  0.15  0.5  0.19  1.0
  Cl  Cl11  2  0.45  0.5  0.55  1.0
  Cl  Cl12  2  0.45  0.5  0.79  1.0

Ta Ta N N N N Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Ta Ta N N N N Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 8 - o o 0 9 o - o 1 10 - - o 1 13 - o o 1 12 o - o 2 14 o o - 2 3 o - - 2 4 - o - 3 14 o + o 3 12 o o + 4 14 + o o 4 13 o o + 5 10 - - o 6 11 o o - 7 15 + + o 7 11 o o - 