data_NbPb2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPb2Cl
_chemical_formula_sum   'Nb1 Pb2 Cl1'
_cell_volume   103.86
_cell_formula_units_Z   1
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
  Nb  Nb1  1  0.59  0.59  0.38  1.0
  Pb  Pb2  1  0.0  0.0  0.68  1.0
  Pb  Pb3  1  0.59  0.59  0.68  1.0
  Cl  Cl0  1  0.0  0.0  0.84  1.0

data_NbPb2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbPb2Cl
_chemical_formula_sum   'Nb2 Pb4 Cl2'
_cell_volume   207.73
_cell_formula_units_Z   2
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
  Nb  Nb0  2  0.09  0.5  0.38  1.0
  Pb  Pb1  2  0.0  0.0  0.68  1.0
  Pb  Pb2  2  0.09  0.5  0.68  1.0
  Cl  Cl3  2  0.0  0.0  0.84  1.0

Nb Pb Pb Cl
Nb Pb Pb Cl 0 0 + o o 0 0 o + o 0 1 + + o 0 2 o o o 1 2 - - o 1 2 o - o 1 2 - o o 1 3 o o o 