data_LaTaVNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTaVNi
_chemical_formula_sum   'La1 Ta1 V1 Ni1'
_cell_volume   68.02
_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  La0  1  0.62  0.62  0.62  1.0
  Ta  Ta2  1  0.24  0.24  0.24  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.86  0.86  0.86  1.0

data_LaTaVNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   11.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTaVNi
_chemical_formula_sum   'La3 Ta3 V3 Ni3'
_cell_volume   204.06
_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  0.38  1.0
  Ta  Ta1  3  0.0  0.0  0.76  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Ni  Ni3  3  0.0  0.0  0.14  1.0

La Ta V Ni
La Ta V Ni 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 - - o 1 3 - o - 1 3 o - - 2 3 - - - 
LaTaVNi crystallizes in the trigonal R3m space group. La(1) is bonded in a 10-coordinate geometry to three equivalent Ta(1), three equivalent V(1), and four equivalent Ni(1) atoms. All La(1)-Ta(1) bond lengths are 2.70 Å. All La(1)-V(1) bond lengths are 2.70 Å. There is one shorter (2.69 Å) and three longer (2.85 Å) La(1)-Ni(1) bond lengths. Ta(1) is bonded in a 7-coordinate geometry to three equivalent La(1), one V(1), and three equivalent Ni(1) atoms. The Ta(1)-V(1) bond length is 2.69 Å. All Ta(1)-Ni(1) bond lengths are 2.70 Å. V(1) is bonded in a single-bond geometry to three equivalent La(1), one Ta(1), and one Ni(1) atom. The V(1)-Ni(1) bond length is 1.57 Å. Ni(1) is bonded in a distorted single-bond geometry to four equivalent La(1), three equivalent Ta(1), and one V(1) atom.