data_KBaVRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaVRh
_chemical_formula_sum   'K1 Ba1 V1 Rh1'
_cell_volume   99.33
_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  K1  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.84  0.84  0.84  1.0
  V  V3  1  0.68  0.68  0.68  1.0
  Rh  Rh2  1  0.51  0.51  0.51  1.0

data_KBaVRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaVRh
_chemical_formula_sum   'K3 Ba3 V3 Rh3'
_cell_volume   298.0
_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  0.16  1.0
  V  V2  3  0.0  0.0  0.32  1.0
  Rh  Rh3  3  0.0  0.0  0.49  1.0

K Ba V Rh
K Ba V Rh 0 1 - - - 1 2 o o o 2 3 o o o 
KBaVRh crystallizes in the trigonal R3m space group. K(1) is bonded to one Ba(1) and three equivalent V(1) atoms to form distorted KBaV3 trigonal pyramids that share  a cornercorner with one V(1)K3BaRh trigonal bipyramid, corners with three equivalent Ba(1)KVRh3 trigonal bipyramids, and corners with six equivalent K(1)BaV3 trigonal pyramids. The K(1)-Ba(1) bond length is 2.06 Å. All K(1)-V(1) bond lengths are 3.00 Å. Ba(1) is bonded to one K(1), one V(1), and three equivalent Rh(1) atoms to form distorted BaKVRh3 trigonal bipyramids that share corners with six equivalent Ba(1)KVRh3 trigonal bipyramids, corners with three equivalent K(1)BaV3 trigonal pyramids, and edges with three equivalent V(1)K3BaRh trigonal bipyramids. The Ba(1)-V(1) bond length is 2.06 Å. All Ba(1)-Rh(1) bond lengths are 3.00 Å. V(1) is bonded to three equivalent K(1), one Ba(1), and one Rh(1) atom to form distorted VK3BaRh trigonal bipyramids that share corners with six equivalent V(1)K3BaRh trigonal bipyramids,  a cornercorner with one K(1)BaV3 trigonal pyramid, and edges with three equivalent Ba(1)KVRh3 trigonal bipyramids. The V(1)-Rh(1) bond length is 2.06 Å. Rh(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one V(1) atom.