data_MgV2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV2Au
_chemical_formula_sum   'Mg1 V2 Au1'
_cell_volume   64.18
_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  Mg1  1  0.0  0.0  0.81  1.0
  V  V2  1  0.59  0.59  0.29  1.0
  V  V3  1  0.0  0.0  0.34  1.0
  Au  Au0  1  0.59  0.59  0.14  1.0

data_MgV2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgV2Au
_chemical_formula_sum   'Mg2 V4 Au2'
_cell_volume   128.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.81  1.0
  V  V1  2  0.0  0.0  0.34  1.0
  V  V2  2  0.09  0.5  0.29  1.0
  Au  Au3  2  0.09  0.5  0.14  1.0

Mg V V Au
Mg V V Au 0 3 - - + 0 3 - o + 0 3 o - + 0 3 o o + 0 1 - - + 0 0 + o o 0 0 o + o 0 2 o o o 0 2 o o + 1 3 o o o 1 2 + + o 1 2 + o o 1 2 o + o 2 3 - - o 
MgV2Au crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one V(2) and three equivalent Au(1) atoms. The Mg(1)-V(2) bond length is 2.95 Å. There is one shorter (2.83 Å) and two longer (3.12 Å) Mg(1)-Au(1) bond lengths. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to three equivalent V(2) and one Au(1) atom. There is one shorter (1.90 Å) and two longer (2.30 Å) V(1)-V(2) bond lengths. The V(1)-Au(1) bond length is 0.93 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent V(1), and one Au(1) atom. The V(2)-Au(1) bond length is 2.27 Å. Au(1) is bonded in a single-bond geometry to three equivalent Mg(1), one V(1), and one V(2) atom.