data_CaZnIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   4.66
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   101.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnIn2
_chemical_formula_sum   'Ca1 Zn1 In2'
_cell_volume   101.25
_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  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.2  0.0  0.03  1.0
  In  In1  1  0.97  0.33  0.65  1.0
  In  In2  1  0.44  0.33  0.41  1.0

data_CaZnIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.66
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   101.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnIn2
_chemical_formula_sum   'Ca1 Zn1 In2'
_cell_volume   101.25
_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  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.2  0.0  0.03  1.0
  In  In2  1  0.44  0.33  0.41  1.0
  In  In3  1  0.97  0.33  0.65  1.0

Ca Zn In In
Ca Zn In In 0 1 o o o 0 2 - o - 2 3 o o o 2 3 + o o 
CaZnIn2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a single-bond geometry to one Zn(1) and two equivalent In(1) atoms. The Ca(1)-Zn(1) bond length is 0.71 Å. There is one shorter (2.62 Å) and one longer (3.78 Å) Ca(1)-In(1) bond length. Zn(1) is bonded in a single-bond geometry to one Ca(1), one In(1), and one In(2) atom. The Zn(1)-In(1) bond length is 2.79 Å. The Zn(1)-In(2) bond length is 2.79 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Zn(1), and two equivalent In(2) atoms. There is one shorter (2.18 Å) and one longer (2.46 Å) In(1)-In(2) bond length. In the second In site, In(2) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1) and two equivalent In(1) atoms.