data_Ca2ZnGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.73
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnGa
_chemical_formula_sum   'Ca2 Zn1 Ga1'
_cell_volume   98.69
_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  0.79  0.87  0.84  1.0
  Ca  Ca1  1  0.76  0.87  0.46  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.96  0.0  0.65  1.0

data_Ca2ZnGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.73
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnGa
_chemical_formula_sum   'Ca2 Zn1 Ga1'
_cell_volume   98.69
_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  0.76  0.87  0.46  1.0
  Ca  Ca1  1  0.79  0.87  0.84  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.96  0.0  0.65  1.0

Ca Ca Zn Ga
Ca Ca Zn Ga 0 3 o + o 0 2 + + + 1 3 o + o 
Ca2ZnGa crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2ZnGa cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one Ga(1) atom. The Ca(1)-Zn(1) bond length is 1.48 Å. The Ca(1)-Ga(1) bond length is 1.61 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ga(1) atom. The Ca(2)-Ga(1) bond length is 1.65 Å. Zn(1) is bonded in a single-bond geometry to one Ca(1) atom. Ga(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one Ca(2) atom.