data_Cd2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.55
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiBr
_chemical_formula_sum   'Cd2 Ni1 Br1'
_cell_volume   85.47
_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
  Cd  Cd1  1  0.75  0.0  0.25  1.0
  Cd  Cd2  1  0.84  0.78  0.4  1.0
  Ni  Ni3  1  0.71  0.0  0.67  1.0
  Br  Br0  1  0.66  0.78  0.74  1.0

data_Cd2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.74
_cell_length_c   6.67
_cell_angle_alpha   105.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiBr
_chemical_formula_sum   'Cd2 Ni1 Br1'
_cell_volume   85.47
_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
  Cd  Cd0  1  0.0  0.25  0.75  1.0
  Cd  Cd1  1  0.22  0.16  0.6  1.0
  Ni  Ni2  1  0.0  0.29  0.33  1.0
  Br  Br3  1  0.22  0.34  0.26  1.0

Cd Cd Ni Br
Cd Cd Ni Br 0 1 o - o 2 3 o - o 
NiCd2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NiCd2Br cluster. Ni(1) is bonded in a single-bond geometry to one Cd(2) and one Br(1) atom. The Ni(1)-Cd(2) bond length is 2.12 Å. The Ni(1)-Br(1) bond length is 0.99 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Cd(2) atom. The Cd(1)-Cd(2) bond length is 1.26 Å. In the second Cd site, Cd(2) is bonded in a distorted water-like geometry to one Ni(1) and one Cd(1) atom. Br(1) is bonded in a single-bond geometry to one Ni(1) atom.