data_CaYHfNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYHfNb
_chemical_formula_sum   'Ca1 Y1 Hf1 Nb1'
_cell_volume   99.54
_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  0.52  0.52  0.52  1.0
  Hf  Hf1  1  0.68  0.68  0.68  1.0
  Nb  Nb2  1  0.84  0.84  0.84  1.0

data_CaYHfNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaYHfNb
_chemical_formula_sum   'Ca3 Y3 Hf3 Nb3'
_cell_volume   298.62
_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  0.48  1.0
  Hf  Hf2  3  0.0  0.0  0.32  1.0
  Nb  Nb3  3  0.0  0.0  0.16  1.0

Ca Y Hf Nb
CaYHfNb crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Hf(1) and one Nb(1) atom. All Ca(1)-Hf(1) bond lengths are 3.01 Å. The Ca(1)-Nb(1) bond length is 2.05 Å. Y(1) is bonded to one Hf(1) and three equivalent Nb(1) atoms to form distorted YHfNb3 trigonal pyramids that share corners with three equivalent Hf(1)Ca3YNb trigonal bipyramids and corners with six equivalent Y(1)HfNb3 trigonal pyramids. The Y(1)-Hf(1) bond length is 2.05 Å. All Y(1)-Nb(1) bond lengths are 3.01 Å. Hf(1) is bonded to three equivalent Ca(1), one Y(1), and one Nb(1) atom to form distorted HfCa3YNb trigonal bipyramids that share corners with six equivalent Hf(1)Ca3YNb trigonal bipyramids and corners with three equivalent Y(1)HfNb3 trigonal pyramids. The Hf(1)-Nb(1) bond length is 2.05 Å. Nb(1) is bonded in a distorted linear geometry to one Ca(1), three equivalent Y(1), and one Hf(1) atom.