data_YZr3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr3Rh
_chemical_formula_sum   'Y1 Zr3 Rh1'
_cell_volume   132.37
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.55  0.0  0.55  1.0
  Zr  Zr3  1  0.55  0.55  0.0  1.0
  Zr  Zr4  1  0.0  0.55  0.55  1.0
  Rh  Rh1  1  0.55  0.55  0.55  1.0

data_YZr3Rh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YZr3Rh
_chemical_formula_sum   'Y3 Zr9 Rh3'
_cell_volume   397.11
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  9  0.18  0.37  0.37  1.0
  Rh  Rh2  3  0.0  0.0  0.55  1.0

Y Zr Zr Zr Rh
Y Zr Zr Zr Rh 0 4 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 4 o - o 2 4 o o - 3 4 - o o 
YZr3Rh is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to twelve equivalent Zr(1) atoms to form YZr12 cuboctahedra that share corners with twelve equivalent Y(1)Zr12 cuboctahedra, faces with six equivalent Y(1)Zr12 cuboctahedra, and faces with eight equivalent Rh(1)Zr6 octahedra. There are a spread of Y(1)-Zr(1) bond distances ranging from 3.26-3.95 Å. Zr(1) is bonded in a distorted linear geometry to four equivalent Y(1) and two equivalent Rh(1) atoms. There is one shorter (2.30 Å) and one longer (2.79 Å) Zr(1)-Rh(1) bond length. Rh(1) is bonded to six equivalent Zr(1) atoms to form RhZr6 octahedra that share corners with six equivalent Rh(1)Zr6 octahedra and faces with eight equivalent Y(1)Zr12 cuboctahedra. The corner-sharing octahedra are not tilted.