data_SrZrV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrV2
_chemical_formula_sum   'Sr1 Zr1 V2'
_cell_volume   90.77
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.57  0.57  0.57  1.0
  V  V1  1  0.78  0.78  0.78  1.0
  V  V2  1  0.35  0.35  0.35  1.0

data_SrZrV2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrZrV2
_chemical_formula_sum   'Sr3 Zr3 V6'
_cell_volume   272.32
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.43  1.0
  V  V2  3  0.0  0.0  0.22  1.0
  V  V3  3  0.0  0.0  0.65  1.0

Sr Zr V V
Sr Zr V V 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
SrZrV2 is Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), three equivalent V(2), and four equivalent V(1) atoms. All Sr(1)-Zr(1) bond lengths are 3.16 Å. All Sr(1)-V(2) bond lengths are 2.92 Å. There is one shorter (2.67 Å) and three longer (3.25 Å) Sr(1)-V(1) bond lengths. Zr(1) is bonded in a 11-coordinate geometry to three equivalent Sr(1), four equivalent V(1), and four equivalent V(2) atoms. There is one shorter (2.67 Å) and three longer (3.25 Å) Zr(1)-V(1) bond lengths. There is one shorter (2.67 Å) and three longer (3.25 Å) Zr(1)-V(2) bond lengths. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to four equivalent Sr(1) and four equivalent Zr(1) atoms. In the second V site, V(2) is bonded to three equivalent Sr(1) and four equivalent Zr(1) atoms to form a mixture of distorted edge and corner-sharing VSr3Zr4 trigonal pyramids.