data_NbPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   134.15
_cell_angle_beta   134.15
_cell_angle_gamma   66.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPb2Br
_chemical_formula_sum   'Nb1 Pb2 Br1'
_cell_volume   102.72
_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  0.0  0.0  0.9  1.0
  Pb  Pb2  1  0.0  0.29  0.45  1.0
  Pb  Pb3  1  0.29  0.0  0.45  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_NbPb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   123.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbPb2Br
_chemical_formula_sum   'Nb2 Pb4 Br2'
_cell_volume   205.43
_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  0.0  0.0  0.9  1.0
  Pb  Pb1  4  0.36  0.36  0.16  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Nb Pb Pb Br