data_NbCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCd2
_chemical_formula_sum   'Nb4 Cd8'
_cell_volume   235.68
_cell_formula_units_Z   4
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  Nb8  1  0.0  0.23  0.68  1.0
  Nb  Nb9  1  0.0  0.23  0.67  1.0
  Nb  Nb10  1  0.8  0.61  0.03  1.0
  Nb  Nb11  1  0.8  0.61  0.02  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.35  1.0
  Cd  Cd2  1  0.0  0.68  0.52  1.0
  Cd  Cd3  1  0.66  0.0  0.52  1.0
  Cd  Cd4  1  0.46  0.84  0.17  1.0
  Cd  Cd5  1  0.34  0.0  0.52  1.0
  Cd  Cd6  1  0.14  0.84  0.17  1.0
  Cd  Cd7  1  0.8  0.16  0.17  1.0

data_NbCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCd2
_chemical_formula_sum   'Nb4 Cd8'
_cell_volume   235.68
_cell_formula_units_Z   4
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  Nb0  1  -0.0  0.23  0.67  1.0
  Nb  Nb1  1  -0.0  0.23  0.68  1.0
  Nb  Nb2  1  0.8  0.61  0.02  1.0
  Nb  Nb3  1  0.8  0.61  0.03  1.0
  Cd  Cd4  1  -0.0  0.68  0.52  1.0
  Cd  Cd5  1  0.0  0.0  0.0  1.0
  Cd  Cd6  1  0.0  0.0  0.35  1.0
  Cd  Cd7  1  0.14  0.84  0.17  1.0
  Cd  Cd8  1  0.34  0.0  0.52  1.0
  Cd  Cd9  1  0.46  0.84  0.17  1.0
  Cd  Cd10  1  0.66  0.0  0.52  1.0
  Cd  Cd11  1  0.8  0.16  0.17  1.0

Nb Nb Nb Nb Cd Cd Cd Cd Cd Cd Cd Cd
Nb Nb Nb Nb Cd Cd Cd Cd Cd Cd Cd Cd 0 1 o o o 0 7 - o o 1 7 - o o 2 3 o o o 2 4 + + o 2 10 + o o 3 4 + + o 3 10 + o o 4 10 o - o 5 11 - o o 5 7 - o o 5 10 o - o 5 6 o - o 5 9 o o o 6 9 o + o 7 9 o o o 8 10 o o o 8 11 o + o 
NbCd2 crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Nb(2) and one Cd(1) atom. The Nb(1)-Nb(2) bond length is 0.13 Å. The Nb(1)-Cd(1) bond length is 3.05 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Nb(1), one Cd(3), and one Cd(4) atom. The Nb(2)-Cd(3) bond length is 2.83 Å. The Nb(2)-Cd(4) bond length is 2.08 Å. In the third Nb site, Nb(3) is bonded in a single-bond geometry to one Nb(4), one Cd(1), one Cd(7), and one Cd(8) atom. The Nb(3)-Nb(4) bond length is 0.13 Å. The Nb(3)-Cd(1) bond length is 1.89 Å. The Nb(3)-Cd(7) bond length is 2.08 Å. The Nb(3)-Cd(8) bond length is 2.83 Å. In the fourth Nb site, Nb(4) is bonded in a single-bond geometry to one Nb(3) and one Cd(1) atom. The Nb(4)-Cd(1) bond length is 1.87 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(3), one Nb(4), one Cd(7), and one Cd(8) atom. The Cd(1)-Cd(7) bond length is 2.08 Å. The Cd(1)-Cd(8) bond length is 2.33 Å. In the second Cd site, Cd(2) is bonded in a 5-coordinate geometry to one Cd(3), one Cd(4), one Cd(6), one Cd(7), and one Cd(8) atom. The Cd(2)-Cd(3) bond length is 2.33 Å. The Cd(2)-Cd(4) bond length is 2.43 Å. The Cd(2)-Cd(6) bond length is 2.42 Å. The Cd(2)-Cd(7) bond length is 2.08 Å. The Cd(2)-Cd(8) bond length is 2.33 Å. In the third Cd site, Cd(3) is bonded in a 3-coordinate geometry to one Nb(2), one Cd(2), and one Cd(6) atom. The Cd(3)-Cd(6) bond length is 1.84 Å. In the fourth Cd site, Cd(4) is bonded in a 3-coordinate geometry to one Nb(2), one Cd(2), and one Cd(6) atom. The Cd(4)-Cd(6) bond length is 1.81 Å. In the fifth Cd site, Cd(5) is bonded in a distorted bent 120 degrees geometry to one Cd(7) and one Cd(8) atom. The Cd(5)-Cd(7) bond length is 1.81 Å. The Cd(5)-Cd(8) bond length is 1.84 Å. In the sixth Cd site, Cd(6) is bonded in a distorted bent 120 degrees geometry to one Cd(2), one Cd(3), and one Cd(4) atom. In the seventh Cd site, Cd(7) is bonded in a 4-coordinate geometry to one Nb(3), one Cd(1), one Cd(2), and one Cd(5) atom. In the eighth Cd site, Cd(8) is bonded in a 4-coordinate geometry to one Nb(3), one Cd(1), one Cd(2), and one Cd(5) atom.