data_V4CrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4CrAs
_chemical_formula_sum   'V4 Cr1 As1'
_cell_volume   80.59
_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
  V  V2  1  0.28  0.28  0.57  1.0
  V  V3  1  0.28  0.57  0.28  1.0
  V  V4  1  0.57  0.28  0.28  1.0
  V  V5  1  0.57  0.57  0.57  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.14  0.14  0.14  1.0

data_V4CrAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   V4CrAs
_chemical_formula_sum   'V12 Cr3 As3'
_cell_volume   241.77
_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
  V  V0  9  0.1  0.19  0.62  1.0
  V  V1  3  0.0  0.0  0.43  1.0
  Cr  Cr2  3  0.0  0.0  0.0  1.0
  As  As3  3  0.0  0.0  0.86  1.0

V V V V Cr As
V4CrAs crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to two equivalent V(1), three equivalent V(2), one Cr(1), and one As(1) atom. Both V(1)-V(1) bond lengths are 1.40 Å. There is one shorter (2.43 Å) and two longer (3.00 Å) V(1)-V(2) bond lengths. The V(1)-Cr(1) bond length is 2.06 Å. The V(1)-As(1) bond length is 2.29 Å. In the second V site, V(2) is bonded in a 15-coordinate geometry to nine equivalent V(1), three equivalent Cr(1), and three equivalent As(1) atoms. All V(2)-Cr(1) bond lengths are 3.01 Å. All V(2)-As(1) bond lengths are 3.03 Å. Cr(1) is bonded in a distorted single-bond geometry to three equivalent V(1), three equivalent V(2), and one As(1) atom. The Cr(1)-As(1) bond length is 1.69 Å. As(1) is bonded in a distorted single-bond geometry to three equivalent V(1), three equivalent V(2), and one Cr(1) atom.