data_Cd2GaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GaP
_chemical_formula_sum   'Cd2 Ga1 P1'
_cell_volume   81.95
_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  0.13  0.0  0.92  1.0
  Cd  Cd1  1  0.13  0.0  0.21  1.0
  Ga  Ga2  1  0.0  0.0  0.06  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Cd2GaP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GaP
_chemical_formula_sum   'Cd2 Ga1 P1'
_cell_volume   81.95
_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  0.13  0.0  0.21  1.0
  Cd  Cd1  1  0.13  0.0  0.92  1.0
  Ga  Ga2  1  0.0  0.0  0.06  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Cd Cd Ga P
Cd Cd Ga P 0 3 o o + 1 2 o o o 2 3 o o o 
Cd2GaP crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Cd2GaP cluster. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one P(1) atom. The Cd(1)-P(1) bond length is 0.78 Å. In the second Cd site, Cd(2) is bonded in a single-bond geometry to one Ga(1) atom. The Cd(2)-Ga(1) bond length is 1.25 Å. Ga(1) is bonded in a distorted single-bond geometry to one Cd(2) and one P(1) atom. The Ga(1)-P(1) bond length is 0.51 Å. P(1) is bonded in a bent 150 degrees geometry to one Cd(1) and one Ga(1) atom.