data_RuPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuPb2Br
_chemical_formula_sum   'Ru1 Pb2 Br1'
_cell_volume   94.28
_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
  Ru  Ru3  1  0.68  0.68  0.0  1.0
  Pb  Pb1  1  0.0  0.68  0.64  1.0
  Pb  Pb2  1  0.68  0.0  0.64  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_RuPb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.59
_cell_length_b   7.59
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   RuPb2Br
_chemical_formula_sum   'Ru2 Pb4 Br2'
_cell_volume   188.55
_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
  Ru  Ru0  2  0.18  0.5  -0.0  1.0
  Pb  Pb1  4  0.34  0.34  0.64  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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