data_CaCd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.0
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   97.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2Br
_chemical_formula_sum   'Ca1 Cd2 Br1'
_cell_volume   126.73
_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  Ca1  1  0.51  0.0  0.03  1.0
  Cd  Cd2  1  0.59  1.0  0.01  1.0
  Cd  Cd3  1  0.51  0.0  0.91  1.0
  Br  Br0  1  0.43  1.0  0.12  1.0

data_CaCd2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.16
_cell_length_b   4.0
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   97.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaCd2Br
_chemical_formula_sum   'Ca1 Cd2 Br1'
_cell_volume   126.73
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.51  0.0  0.03  1.0
  Cd  Cd1  1  0.51  0.0  0.91  1.0
  Cd  Cd2  1  0.59  0.0  0.01  1.0
  Br  Br3  1  0.43  0.0  0.12  1.0

Ca Cd Cd Br
CaCd2Br is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaCd2Br cluster. Ca(1) is bonded in a distorted bent 150 degrees geometry to one Cd(1), one Cd(2), and one Br(1) atom. The Ca(1)-Cd(1) bond length is 0.39 Å. The Ca(1)-Cd(2) bond length is 0.89 Å. The Ca(1)-Br(1) bond length is 0.85 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Ca(1) and one Cd(2) atom. The Cd(1)-Cd(2) bond length is 0.79 Å. In the second Cd site, Cd(2) is bonded in a 2-coordinate geometry to one Ca(1) and one Cd(1) atom. Br(1) is bonded in a single-bond geometry to one Ca(1) atom.