data_NiPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   148.04
_cell_angle_beta   125.8
_cell_angle_gamma   64.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPb2Br
_chemical_formula_sum   'Ni1 Pb2 Br1'
_cell_volume   101.51
_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
  Ni  Ni1  1  0.0  0.0  0.86  1.0
  Pb  Pb2  1  0.0  0.83  0.65  1.0
  Pb  Pb3  1  0.0  0.0  0.51  1.0
  Br  Br0  1  0.0  0.83  0.74  1.0

data_NiPb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.65
_cell_length_c   6.21
_cell_angle_alpha   117.1
_cell_angle_beta   105.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPb2Br
_chemical_formula_sum   'Ni1 Pb2 Br1'
_cell_volume   101.51
_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
  Ni  Ni0  1  0.14  0.14  0.14  1.0
  Pb  Pb1  1  0.35  0.18  0.18  1.0
  Pb  Pb2  1  0.49  0.49  0.49  1.0
  Br  Br3  1  0.26  0.09  0.09  1.0

Ni Pb Pb Br