data_BaHfFeRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfFeRh
_chemical_formula_sum   'Ba1 Hf1 Fe1 Rh1'
_cell_volume   81.55
_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  0.72  0.72  0.72  1.0
  Hf  Hf2  1  0.16  0.16  0.16  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  0.44  0.44  0.44  1.0

data_BaHfFeRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHfFeRh
_chemical_formula_sum   'Ba3 Hf3 Fe3 Rh3'
_cell_volume   244.65
_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  0.28  1.0
  Hf  Hf1  3  0.0  0.0  0.84  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Rh  Rh3  3  0.0  0.0  0.56  1.0

Ba Hf Fe Rh
BaHfFeRh crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent Hf(1), four equivalent Fe(1), and four equivalent Rh(1) atoms. All Ba(1)-Hf(1) bond lengths are 3.09 Å. There are three shorter (2.88 Å) and one longer (3.33 Å) Ba(1)-Fe(1) bond length. There are three shorter (2.88 Å) and one longer (3.33 Å) Ba(1)-Rh(1) bond length. Hf(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1), one Fe(1), and four equivalent Rh(1) atoms. The Hf(1)-Fe(1) bond length is 1.94 Å. There are three shorter (2.88 Å) and one longer (3.33 Å) Hf(1)-Rh(1) bond length. Fe(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Hf(1), and three equivalent Rh(1) atoms. All Fe(1)-Rh(1) bond lengths are 3.09 Å. Rh(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), four equivalent Hf(1), and three equivalent Fe(1) atoms.