data_Cs2LaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2LaV
_chemical_formula_sum   'Cs2 La1 V1'
_cell_volume   171.54
_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
  Cs  Cs0  1  0.21  0.21  0.21  1.0
  Cs  Cs1  1  0.62  0.62  0.62  1.0
  La  La2  1  0.41  0.41  0.41  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_Cs2LaV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   15.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2LaV
_chemical_formula_sum   'Cs6 La3 V3'
_cell_volume   514.63
_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
  Cs  Cs0  3  0.0  0.0  0.38  1.0
  Cs  Cs1  3  0.0  0.0  0.79  1.0
  La  La2  3  0.0  0.0  0.59  1.0
  V  V3  3  0.0  0.0  0.0  1.0

Cs Cs La V
Cs Cs La V 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 o - o 0 1 o 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 o o + 2 3 o + o 2 3 + o o 
Cs2LaV is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted linear geometry to four equivalent La(1) and four equivalent V(1) atoms. There is one shorter (3.13 Å) and three longer (4.10 Å) Cs(1)-La(1) bond lengths. There is one shorter (3.13 Å) and three longer (4.10 Å) Cs(1)-V(1) bond lengths. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to four equivalent La(1) and three equivalent V(1) atoms. There is one shorter (3.13 Å) and three longer (4.10 Å) Cs(2)-La(1) bond lengths. All Cs(2)-V(1) bond lengths are 3.69 Å. La(1) is bonded in a 11-coordinate geometry to four equivalent Cs(1), four equivalent Cs(2), and three equivalent V(1) atoms. All La(1)-V(1) bond lengths are 3.79 Å. V(1) is bonded in a 10-coordinate geometry to three equivalent Cs(2), four equivalent Cs(1), and three equivalent La(1) atoms.