data_CaRePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   3.43
_cell_angle_alpha   96.82
_cell_angle_beta   96.82
_cell_angle_gamma   106.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRePb2
_chemical_formula_sum   'Ca1 Re1 Pb2'
_cell_volume   95.68
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.26  0.0  0.0  1.0
  Pb  Pb1  1  0.29  0.18  0.68  1.0
  Pb  Pb2  1  0.29  0.82  0.68  1.0

data_CaRePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   106.57
_cell_angle_beta   96.82
_cell_angle_gamma   96.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRePb2
_chemical_formula_sum   'Ca1 Re1 Pb2'
_cell_volume   95.68
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.26  0.0  1.0
  Pb  Pb2  1  0.68  0.29  0.18  1.0
  Pb  Pb3  1  0.68  0.29  0.82  1.0

Ca Re Pb Pb
Ca Re Pb Pb 0 1 o o o 1 2 o o - 1 3 o - - 
CaRePb2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaRePb2 cluster. Ca(1) is bonded in a single-bond geometry to one Re(1) atom. The Ca(1)-Re(1) bond length is 1.41 Å. Re(1) is bonded in a 3-coordinate geometry to one Ca(1), one Pb(1), and one Pb(2) atom. The Re(1)-Pb(1) bond length is 1.57 Å. The Re(1)-Pb(2) bond length is 1.46 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 1-coordinate geometry to one Re(1) atom. In the second Pb site, Pb(2) is bonded in a single-bond geometry to one Re(1) atom.