data_Zn2InCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2InCl
_chemical_formula_sum   'Zn2 In1 Cl1'
_cell_volume   95.7
_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
  Zn  Zn2  1  0.63  0.63  0.63  1.0
  Zn  Zn3  1  0.82  0.82  0.82  1.0
  In  In1  1  0.45  0.45  0.45  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zn2InCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn2InCl
_chemical_formula_sum   'Zn6 In3 Cl3'
_cell_volume   287.1
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Zn  Zn0  3  0.0  0.0  0.18  1.0
  Zn  Zn1  3  0.0  0.0  0.37  1.0
  In  In2  3  0.0  0.0  0.55  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Zn Zn In Cl
Zn Zn In Cl 0 2 o o o 0 1 o o o 1 3 + + + 
Zn2InCl crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Zn(2), one In(1), and three equivalent Cl(1) atoms to form distorted corner-sharing ZnZnInCl3 trigonal bipyramids. The Zn(1)-Zn(2) bond length is 2.32 Å. The Zn(1)-In(1) bond length is 2.32 Å. All Zn(1)-Cl(1) bond lengths are 3.00 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one Zn(1), three equivalent In(1), and one Cl(1) atom. All Zn(2)-In(1) bond lengths are 3.00 Å. The Zn(2)-Cl(1) bond length is 2.32 Å. In(1) is bonded in a 4-coordinate geometry to one Zn(1) and three equivalent Zn(2) atoms. Cl(1) is bonded in a single-bond geometry to one Zn(2) and three equivalent Zn(1) atoms.