data_Mg2ZrV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   147.32
_cell_angle_beta   132.88
_cell_angle_gamma   58.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrV
_chemical_formula_sum   'Mg2 Zr1 V1'
_cell_volume   79.5
_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
  Mg  Mg0  1  0.65  0.0  0.38  1.0
  Mg  Mg1  1  0.0  0.35  0.74  1.0
  Zr  Zr3  1  0.0  0.0  0.12  1.0
  V  V2  1  0.0  0.0  0.0  1.0

data_Mg2ZrV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.7
_cell_length_c   5.87
_cell_angle_alpha   113.56
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrV
_chemical_formula_sum   'Mg2 Zr1 V1'
_cell_volume   79.5
_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
  Mg  Mg0  1  0.0  0.38  0.73  1.0
  Mg  Mg1  1  0.65  0.39  0.39  1.0
  Zr  Zr2  1  0.0  0.12  0.12  1.0
  V  V3  1  0.0  0.0  0.0  1.0

Mg Mg Zr V
Mg Mg Zr V 0 1 + o o 1 2 o + + 1 2 o o o 2 3 o o o 
Mg2ZrV crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to one Mg(2) and two equivalent V(1) atoms. The Mg(1)-Mg(2) bond length is 2.02 Å. There is one shorter (2.68 Å) and one longer (2.83 Å) Mg(1)-V(1) bond length. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Zr(1) atoms. There is one shorter (2.19 Å) and one longer (2.28 Å) Mg(2)-Zr(1) bond length. Zr(1) is bonded in a single-bond geometry to two equivalent Mg(2) and one V(1) atom. The Zr(1)-V(1) bond length is 0.73 Å. V(1) is bonded in a single-bond geometry to two equivalent Mg(1) and one Zr(1) atom.