data_NbPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   155.18
_cell_angle_beta   139.15
_cell_angle_gamma   48.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPbBr2
_chemical_formula_sum   'Nb1 Pb1 Br2'
_cell_volume   121.34
_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  Nb2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.96  1.0
  Br  Br0  1  0.64  0.0  0.18  1.0
  Br  Br1  1  0.0  0.66  0.78  1.0

data_NbPbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.32
_cell_length_c   7.63
_cell_angle_alpha   110.42
_cell_angle_beta   102.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPbBr2
_chemical_formula_sum   'Nb1 Pb1 Br2'
_cell_volume   121.34
_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  Nb0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.04  0.04  0.04  1.0
  Br  Br2  1  0.22  0.88  0.88  1.0
  Br  Br3  1  0.46  0.82  0.46  1.0

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