data_RePb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   143.06
_cell_angle_beta   143.06
_cell_angle_gamma   53.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RePb2Br
_chemical_formula_sum   'Re1 Pb2 Br1'
_cell_volume   108.2
_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
  Re  Re3  1  0.0  0.12  1.0  1.0
  Pb  Pb1  1  0.12  0.0  1.0  1.0
  Pb  Pb2  1  0.0  0.0  0.99  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_RePb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   116.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   RePb2Br
_chemical_formula_sum   'Re2 Pb4 Br2'
_cell_volume   216.4
_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
  Re  Re0  2  0.37  0.5  0.87  1.0
  Pb  Pb1  2  0.5  0.5  0.99  1.0
  Pb  Pb2  2  0.5  0.5  0.87  1.0
  Br  Br3  2  0.5  0.5  0.0  1.0

Re Pb Pb Br
Re Pb Pb Br 0 3 o o + 0 2 o o o 0 1 o o o 1 3 o o + 1 2 o o o 2 3 o o + 