data_KGaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaCl
_chemical_formula_sum   'K1 Ga1 Cl1'
_cell_volume   103.39
_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  K2  1  0.59  0.59  0.59  1.0
  Ga  Ga1  1  0.86  0.86  0.86  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_KGaCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KGaCl
_chemical_formula_sum   'K3 Ga3 Cl3'
_cell_volume   310.16
_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  0.41  1.0
  Ga  Ga1  3  0.0  0.0  0.14  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

K Ga Cl
KGaCl is half-Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded to four equivalent Ga(1) and three equivalent Cl(1) atoms to form a mixture of distorted edge and corner-sharing KGa4Cl3 hexagonal pyramids. There are three shorter (3.13 Å) and one longer (3.55 Å) K(1)-Ga(1) bond length. All K(1)-Cl(1) bond lengths are 3.21 Å. Ga(1) is bonded in a single-bond geometry to four equivalent K(1) and one Cl(1) atom. The Ga(1)-Cl(1) bond length is 1.77 Å. Cl(1) is bonded in a single-bond geometry to three equivalent K(1) and one Ga(1) atom.