data_CaVIrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVIrPd
_chemical_formula_sum   'Ca1 V1 Ir1 Pd1'
_cell_volume   67.26
_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  0.84  0.84  0.84  1.0
  Ir  Ir1  1  0.61  0.61  0.61  1.0
  Pd  Pd2  1  0.23  0.23  0.23  1.0

data_CaVIrPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaVIrPd
_chemical_formula_sum   'Ca3 V3 Ir3 Pd3'
_cell_volume   201.79
_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  0.16  1.0
  Ir  Ir2  3  0.0  0.0  0.39  1.0
  Pd  Pd3  3  0.0  0.0  0.77  1.0

Ca V Ir Pd
CaVIrPd crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 1-coordinate geometry to one V(1), three equivalent Ir(1), and one Pd(1) atom. The Ca(1)-V(1) bond length is 1.77 Å. All Ca(1)-Ir(1) bond lengths are 2.70 Å. The Ca(1)-Pd(1) bond length is 2.55 Å. V(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Ir(1) atom. The V(1)-Ir(1) bond length is 2.55 Å. Ir(1) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one V(1) atom. Pd(1) is bonded in a 1-coordinate geometry to one Ca(1) atom.