data_CsKIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsKIn2
_chemical_formula_sum   'Cs1 K1 In2'
_cell_volume   176.45
_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
  Cs  Cs0  1  0.45  0.45  0.45  1.0
  K  K3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.23  0.23  0.23  1.0
  In  In2  1  0.68  0.68  0.68  1.0

data_CsKIn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   15.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsKIn2
_chemical_formula_sum   'Cs3 K3 In6'
_cell_volume   529.34
_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
  Cs  Cs0  3  0.0  0.0  0.55  1.0
  K  K1  3  0.0  0.0  -0.0  1.0
  In  In2  3  0.0  0.0  0.32  1.0
  In  In3  3  0.0  0.0  0.77  1.0

Cs K In In
CsKIn2 is Heusler structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent In(1) and four equivalent In(2) atoms. There is one shorter (3.48 Å) and three longer (3.99 Å) Cs(1)-In(1) bond lengths. There is one shorter (3.48 Å) and three longer (3.99 Å) Cs(1)-In(2) bond lengths. K(1) is bonded in a 7-coordinate geometry to three equivalent In(2) and four equivalent In(1) atoms. All K(1)-In(2) bond lengths are 3.64 Å. There is one shorter (3.48 Å) and three longer (3.99 Å) K(1)-In(1) bond lengths. There are two inequivalent In sites. In the first In site, In(1) is bonded in a body-centered cubic geometry to four equivalent Cs(1) and four equivalent K(1) atoms. In the second In site, In(2) is bonded to four equivalent Cs(1) and three equivalent K(1) atoms to form a mixture of distorted edge and corner-sharing InCs4K3 hexagonal pyramids.