data_CaLaHfV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaHfV
_chemical_formula_sum   'Ca1 La1 Hf1 V1'
_cell_volume   98.51
_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
  La  La2  1  0.83  0.83  0.83  1.0
  Hf  Hf1  1  0.67  0.67  0.67  1.0
  V  V3  1  0.5  0.5  0.5  1.0

data_CaLaHfV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaHfV
_chemical_formula_sum   'Ca3 La3 Hf3 V3'
_cell_volume   295.54
_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
  La  La1  3  0.0  0.0  0.17  1.0
  Hf  Hf2  3  0.0  0.0  0.33  1.0
  V  V3  3  0.0  0.0  0.5  1.0

Ca La Hf V
Ca La Hf V 0 1 - - - 1 2 o o o 2 3 o o o 
CaLaHfV crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Hf(1) atoms. The Ca(1)-La(1) bond length is 2.12 Å. All Ca(1)-Hf(1) bond lengths are 2.99 Å. La(1) is bonded to one Ca(1), one Hf(1), and three equivalent V(1) atoms to form distorted LaCaHfV3 trigonal bipyramids that share corners with six equivalent La(1)CaHfV3 trigonal bipyramids and edges with three equivalent Hf(1)Ca3LaV trigonal bipyramids. The La(1)-Hf(1) bond length is 2.12 Å. All La(1)-V(1) bond lengths are 2.99 Å. Hf(1) is bonded to three equivalent Ca(1), one La(1), and one V(1) atom to form distorted HfCa3LaV trigonal bipyramids that share corners with six equivalent Hf(1)Ca3LaV trigonal bipyramids and edges with three equivalent La(1)CaHfV3 trigonal bipyramids. The Hf(1)-V(1) bond length is 2.12 Å. V(1) is bonded in a 4-coordinate geometry to three equivalent La(1) and one Hf(1) atom.