data_BaCaTaRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaTaRh
_chemical_formula_sum   'Ba1 Ca1 Ta1 Rh1'
_cell_volume   97.6
_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
  Ba  Ba0  1  0.83  0.83  0.83  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.48  0.48  0.48  1.0
  Rh  Rh2  1  0.65  0.65  0.65  1.0

data_BaCaTaRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCaTaRh
_chemical_formula_sum   'Ba3 Ca3 Ta3 Rh3'
_cell_volume   292.81
_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
  Ba  Ba0  3  0.0  0.0  0.17  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Ta  Ta2  3  0.0  0.0  0.52  1.0
  Rh  Rh3  3  0.0  0.0  0.35  1.0

Ba Ca Ta Rh
Ba Ca Ta Rh 0 3 o o o 0 1 + + + 2 3 o o o 
BaCaTaRh crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Rh(1) atom. The Ba(1)-Ca(1) bond length is 2.19 Å. The Ba(1)-Rh(1) bond length is 2.19 Å. Ca(1) is bonded to one Ba(1) and three equivalent Rh(1) atoms to form distorted CaBaRh3 trigonal pyramids that share  a cornercorner with one Rh(1)BaCa3Ta trigonal bipyramid and corners with six equivalent Ca(1)BaRh3 trigonal pyramids. All Ca(1)-Rh(1) bond lengths are 2.99 Å. Ta(1) is bonded in a distorted single-bond geometry to one Rh(1) atom. The Ta(1)-Rh(1) bond length is 2.19 Å. Rh(1) is bonded to one Ba(1), three equivalent Ca(1), and one Ta(1) atom to form distorted RhBaCa3Ta trigonal bipyramids that share corners with six equivalent Rh(1)BaCa3Ta trigonal bipyramids and  a cornercorner with one Ca(1)BaRh3 trigonal pyramid.