data_LaHfScNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfScNb
_chemical_formula_sum   'La1 Hf1 Sc1 Nb1'
_cell_volume   95.75
_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
  La  La1  1  0.63  0.63  0.63  1.0
  Hf  Hf0  1  0.82  0.82  0.82  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.45  0.45  0.45  1.0

data_LaHfScNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHfScNb
_chemical_formula_sum   'La3 Hf3 Sc3 Nb3'
_cell_volume   287.24
_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
  La  La0  3  0.0  0.0  0.37  1.0
  Hf  Hf1  3  0.0  0.0  0.18  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Nb  Nb3  3  0.0  0.0  0.55  1.0

La Hf Sc Nb
LaScHfNb crystallizes in the trigonal R3m space group. La(1) is bonded in a 2-coordinate geometry to three equivalent Sc(1), one Hf(1), and one Nb(1) atom. All La(1)-Sc(1) bond lengths are 3.00 Å. The La(1)-Hf(1) bond length is 2.32 Å. The La(1)-Nb(1) bond length is 2.32 Å. Sc(1) is bonded in a 7-coordinate geometry to three equivalent La(1), one Hf(1), and three equivalent Nb(1) atoms. The Sc(1)-Hf(1) bond length is 2.32 Å. All Sc(1)-Nb(1) bond lengths are 3.29 Å. Hf(1) is bonded in a 5-coordinate geometry to one La(1), one Sc(1), and three equivalent Nb(1) atoms. All Hf(1)-Nb(1) bond lengths are 3.00 Å. Nb(1) is bonded in a distorted single-bond geometry to one La(1), three equivalent Sc(1), and three equivalent Hf(1) atoms.