data_CaVIrRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVIrRh
_chemical_formula_sum   'Ca1 V1 Ir1 Rh1'
_cell_volume   64.96
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  V  V3  1  0.79  0.79  0.79  1.0
  Ir  Ir1  1  0.19  0.19  0.19  1.0
  Rh  Rh2  1  0.6  0.6  0.6  1.0

data_CaVIrRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaVIrRh
_chemical_formula_sum   'Ca3 V3 Ir3 Rh3'
_cell_volume   194.87
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  V  V1  3  0.0  0.0  0.21  1.0
  Ir  Ir2  3  0.0  0.0  0.81  1.0
  Rh  Rh3  3  0.0  0.0  0.4  1.0

Ca V Ir Rh
Ca V Ir Rh 0 1 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 o o o 1 3 o o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - 
CaVIrRh crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 11-coordinate geometry to four equivalent V(1), four equivalent Ir(1), and three equivalent Rh(1) atoms. There is one shorter (2.37 Å) and three longer (2.92 Å) Ca(1)-V(1) bond lengths. There is one shorter (2.11 Å) and three longer (3.05 Å) Ca(1)-Ir(1) bond lengths. All Ca(1)-Rh(1) bond lengths are 2.72 Å. V(1) is bonded in a 2-coordinate geometry to four equivalent Ca(1) and one Rh(1) atom. The V(1)-Rh(1) bond length is 2.11 Å. Ir(1) is bonded in a distorted single-bond geometry to four equivalent Ca(1) atoms. Rh(1) is bonded in a 1-coordinate geometry to three equivalent Ca(1) and one V(1) atom.