data_Zr2VW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VW
_chemical_formula_sum   'Zr2 V1 W1'
_cell_volume   73.44
_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
  Zr  Zr2  1  0.65  0.0  0.05  1.0
  Zr  Zr3  1  0.65  0.0  0.29  1.0
  V  V0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.0  0.0  0.67  1.0

data_Zr2VW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VW
_chemical_formula_sum   'Zr2 V1 W1'
_cell_volume   73.44
_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
  Zr  Zr0  1  0.65  0.0  0.05  1.0
  Zr  Zr1  1  0.65  0.0  0.29  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.67  1.0

Zr Zr V W
Zr Zr V W 0 2 + o o 0 1 o o o 1 1 o + o 1 1 + o o 1 2 + o o 2 3 o o - 3 3 + + o 3 3 o + o 3 3 + o o 
Zr2VW crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Zr(2) and one V(1) atom. The Zr(1)-Zr(2) bond length is 2.21 Å. The Zr(1)-V(1) bond length is 1.11 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one Zr(1), four equivalent Zr(2), and one W(1) atom. All Zr(2)-Zr(2) bond lengths are 2.90 Å. The Zr(2)-W(1) bond length is 3.71 Å. V(1) is bonded in a 1-coordinate geometry to one Zr(1) and one W(1) atom. The V(1)-W(1) bond length is 3.08 Å. W(1) is bonded in a 1-coordinate geometry to one Zr(2) and one V(1) atom.