data_CaYTaRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYTaRh
_chemical_formula_sum   'Ca1 Y1 Ta1 Rh1'
_cell_volume   85.09
_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
  Y  Y3  1  0.75  0.75  0.75  1.0
  Ta  Ta2  1  0.49  0.49  0.49  1.0
  Rh  Rh1  1  0.24  0.24  0.24  1.0

data_CaYTaRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaYTaRh
_chemical_formula_sum   'Ca3 Y3 Ta3 Rh3'
_cell_volume   255.27
_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
  Y  Y1  3  0.0  0.0  0.25  1.0
  Ta  Ta2  3  0.0  0.0  0.51  1.0
  Rh  Rh3  3  0.0  0.0  0.76  1.0

Ca Y Ta Rh
Ca Y Ta Rh 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 1 3 o o + 1 3 o + o 1 3 o + + 1 3 + o o 1 3 + o + 1 3 + + o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
CaYTaRh crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent Y(1) and four equivalent Rh(1) atoms. There are three shorter (3.01 Å) and one longer (3.08 Å) Ca(1)-Y(1) bond length. There is one shorter (2.86 Å) and three longer (3.08 Å) Ca(1)-Rh(1) bond lengths. Y(1) is bonded in a 14-coordinate geometry to four equivalent Ca(1), four equivalent Ta(1), and six equivalent Rh(1) atoms. There are three shorter (3.01 Å) and one longer (3.08 Å) Y(1)-Ta(1) bond length. There are three shorter (3.43 Å) and three longer (3.55 Å) Y(1)-Rh(1) bond lengths. Ta(1) is bonded in a distorted body-centered cubic geometry to four equivalent Y(1) and four equivalent Rh(1) atoms. There are three shorter (3.01 Å) and one longer (3.08 Å) Ta(1)-Rh(1) bond length. Rh(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ca(1), six equivalent Y(1), and four equivalent Ta(1) atoms.