data_KBaNbRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaNbRh
_chemical_formula_sum   'K1 Ba1 Nb1 Rh1'
_cell_volume   100.18
_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
  Nb  Nb2  1  0.69  0.69  0.69  1.0
  Rh  Rh3  1  0.53  0.53  0.53  1.0

data_KBaNbRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaNbRh
_chemical_formula_sum   'K3 Ba3 Nb3 Rh3'
_cell_volume   300.53
_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
  Nb  Nb2  3  0.0  0.0  0.31  1.0
  Rh  Rh3  3  0.0  0.0  0.47  1.0

K Ba Nb Rh
K Ba Nb Rh 0 1 - - - 1 2 o o o 2 3 o o o 
KBaNbRh crystallizes in the trigonal R3m space group. K(1) is bonded to one Ba(1) and three equivalent Nb(1) atoms to form distorted KBaNb3 trigonal pyramids that share corners with three equivalent Ba(1)KNbRh3 trigonal bipyramids and corners with six equivalent K(1)BaNb3 trigonal pyramids. The K(1)-Ba(1) bond length is 2.00 Å. All K(1)-Nb(1) bond lengths are 3.02 Å. Ba(1) is bonded to one K(1), one Nb(1), and three equivalent Rh(1) atoms to form distorted BaKNbRh3 trigonal bipyramids that share corners with six equivalent Ba(1)KNbRh3 trigonal bipyramids and corners with three equivalent K(1)BaNb3 trigonal pyramids. The Ba(1)-Nb(1) bond length is 2.00 Å. All Ba(1)-Rh(1) bond lengths are 3.02 Å. Nb(1) is bonded in a distorted linear geometry to three equivalent K(1), one Ba(1), and one Rh(1) atom. The Nb(1)-Rh(1) bond length is 2.00 Å. Rh(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Nb(1) atom.