data_KHfMgCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfMgCr
_chemical_formula_sum   'K1 Hf1 Mg1 Cr1'
_cell_volume   98.53
_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  0.5  0.5  0.5  1.0
  Hf  Hf1  1  0.83  0.83  0.83  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.67  0.67  0.67  1.0

data_KHfMgCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KHfMgCr
_chemical_formula_sum   'K3 Hf3 Mg3 Cr3'
_cell_volume   295.6
_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  0.5  1.0
  Hf  Hf1  3  0.0  0.0  0.17  1.0
  Mg  Mg2  3  0.0  0.0  -0.0  1.0
  Cr  Cr3  3  0.0  0.0  0.33  1.0

K Hf Mg Cr
KMgHfCr crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Hf(1) and one Cr(1) atom. All K(1)-Hf(1) bond lengths are 2.99 Å. The K(1)-Cr(1) bond length is 2.12 Å. Mg(1) is bonded to one Hf(1) and three equivalent Cr(1) atoms to form distorted MgHfCr3 trigonal pyramids that share corners with three equivalent Hf(1)K3MgCr trigonal bipyramids and corners with six equivalent Mg(1)HfCr3 trigonal pyramids. The Mg(1)-Hf(1) bond length is 2.12 Å. All Mg(1)-Cr(1) bond lengths are 2.99 Å. Hf(1) is bonded to three equivalent K(1), one Mg(1), and one Cr(1) atom to form distorted HfK3MgCr trigonal bipyramids that share corners with six equivalent Hf(1)K3MgCr trigonal bipyramids and corners with three equivalent Mg(1)HfCr3 trigonal pyramids. The Hf(1)-Cr(1) bond length is 2.12 Å. Cr(1) is bonded in a distorted linear geometry to one K(1), three equivalent Mg(1), and one Hf(1) atom.