data_RbZr2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbZr2V
_chemical_formula_sum   'Rb1 Zr2 V1'
_cell_volume   97.45
_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
  Rb  Rb0  1  0.65  0.65  0.65  1.0
  Zr  Zr2  1  0.83  0.83  0.83  1.0
  Zr  Zr3  1  0.48  0.48  0.48  1.0
  V  V1  1  0.0  0.0  0.0  1.0

data_RbZr2V
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbZr2V
_chemical_formula_sum   'Rb3 Zr6 V3'
_cell_volume   292.34
_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
  Rb  Rb0  3  0.0  0.0  0.35  1.0
  Zr  Zr1  3  0.0  0.0  0.17  1.0
  Zr  Zr2  3  0.0  0.0  0.52  1.0
  V  V3  3  0.0  0.0  0.0  1.0

Rb Zr Zr V
Rb Zr Zr V 0 2 o o o 0 1 o o o 1 3 + + + 
RbZr2V crystallizes in the trigonal R3m space group. Rb(1) is bonded to one Zr(1), one Zr(2), and three equivalent V(1) atoms to form distorted RbZr2V3 trigonal bipyramids that share corners with six equivalent Rb(1)Zr2V3 trigonal bipyramids and  a cornercorner with one V(1)Rb3Zr trigonal pyramid. The Rb(1)-Zr(1) bond length is 2.20 Å. The Rb(1)-Zr(2) bond length is 2.20 Å. All Rb(1)-V(1) bond lengths are 2.99 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a linear geometry to one Rb(1) and one V(1) atom. The Zr(1)-V(1) bond length is 2.20 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Rb(1) atom. V(1) is bonded to three equivalent Rb(1) and one Zr(1) atom to form distorted VRb3Zr trigonal pyramids that share  a cornercorner with one Rb(1)Zr2V3 trigonal bipyramid and corners with six equivalent V(1)Rb3Zr trigonal pyramids.