data_TaPb2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   13.25
_cell_angle_alpha   90.12
_cell_angle_beta   90.12
_cell_angle_gamma   122.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPb2N3
_chemical_formula_sum   'Ta4 Pb8 N12'
_cell_volume   466.67
_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
  Ta  Ta0  1  0.6  0.03  0.79  1.0
  Ta  Ta1  1  0.55  0.03  0.08  1.0
  Ta  Ta2  1  0.57  0.97  0.46  1.0
  Ta  Ta3  1  0.63  0.97  0.17  1.0
  Pb  Pb4  1  0.4  0.99  0.75  1.0
  Pb  Pb5  1  0.74  0.99  0.13  1.0
  Pb  Pb6  1  0.77  0.01  0.5  1.0
  Pb  Pb7  1  0.43  0.01  0.12  1.0
  Pb  Pb8  1  0.31  0.53  0.7  1.0
  Pb  Pb9  1  0.84  0.53  0.18  1.0
  Pb  Pb10  1  0.86  0.47  0.55  1.0
  Pb  Pb11  1  0.34  0.47  0.07  1.0
  N  N12  1  0.07  0.57  0.94  1.0
  N  N13  1  0.1  0.43  0.31  1.0
  N  N14  1  0.19  0.75  0.91  1.0
  N  N15  1  0.96  0.75  0.96  1.0
  N  N16  1  0.99  0.25  0.34  1.0
  N  N17  1  0.21  0.25  0.29  1.0
  N  N18  1  1.0  0.3  0.76  1.0
  N  N19  1  0.2  0.3  0.87  1.0
  N  N20  1  0.17  0.7  0.49  1.0
  N  N21  1  0.97  0.7  0.38  1.0
  N  N22  1  0.07  0.43  0.94  1.0
  N  N23  1  0.1  0.57  0.31  1.0

data_TaPb2N3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.23
_cell_length_b   6.46
_cell_length_c   13.25
_cell_angle_alpha   89.88
_cell_angle_beta   89.76
_cell_angle_gamma   61.16
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaPb2N3
_chemical_formula_sum   'Ta4 Pb8 N12'
_cell_volume   466.67
_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
  Ta  Ta0  2  0.03  0.43  0.54  1.0
  Ta  Ta1  2  0.03  0.48  0.83  1.0
  Pb  Pb2  2  0.01  0.33  0.5  1.0
  Pb  Pb3  2  0.01  0.67  0.12  1.0
  Pb  Pb4  2  0.47  0.31  0.07  1.0
  Pb  Pb5  2  0.47  0.78  0.55  1.0
  N  N6  2  0.25  0.65  0.29  1.0
  N  N7  2  0.25  0.87  0.34  1.0
  N  N8  2  0.3  0.61  0.87  1.0
  N  N9  2  0.3  0.81  0.76  1.0
  N  N10  2  0.43  0.58  0.31  1.0
  N  N11  2  0.43  0.55  0.69  1.0

Ta Ta Ta Ta Pb Pb Pb Pb Pb Pb Pb Pb N N N N N N N N N N N N