data_KBaIn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaIn4
_chemical_formula_sum   'K1 Ba1 In4'
_cell_volume   191.1
_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
  K  K5  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.29  0.29  0.29  1.0
  In  In1  1  0.43  0.43  0.71  1.0
  In  In2  1  0.43  0.71  0.43  1.0
  In  In3  1  0.71  0.43  0.43  1.0
  In  In4  1  0.71  0.71  0.71  1.0

data_KBaIn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   15.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaIn4
_chemical_formula_sum   'K3 Ba3 In12'
_cell_volume   573.29
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.71  1.0
  In  In2  9  0.09  0.19  0.48  1.0
  In  In3  3  0.0  0.0  0.29  1.0

K Ba In In In In
KBaIn4 crystallizes in the trigonal R3m space group. K(1) is bonded in a 15-coordinate geometry to three equivalent Ba(1), three equivalent In(2), and nine equivalent In(1) atoms. All K(1)-Ba(1) bond lengths are 3.81 Å. All K(1)-In(2) bond lengths are 3.81 Å. There are six shorter (4.02 Å) and three longer (4.04 Å) K(1)-In(1) bond lengths. Ba(1) is bonded in a 3-coordinate geometry to three equivalent K(1), three equivalent In(1), and three equivalent In(2) atoms. All Ba(1)-In(1) bond lengths are 3.07 Å. All Ba(1)-In(2) bond lengths are 4.02 Å. There are two inequivalent In sites. In the first In site, In(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Ba(1), and three equivalent In(1) atoms. All In(2)-In(1) bond lengths are 3.18 Å. In the second In site, In(1) is bonded in a 3-coordinate geometry to three equivalent K(1), one Ba(1), one In(2), and two equivalent In(1) atoms. Both In(1)-In(1) bond lengths are 1.84 Å.