data_MgV2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   140.62
_cell_angle_beta   129.91
_cell_angle_gamma   65.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV2As
_chemical_formula_sum   'Mg1 V2 As1'
_cell_volume   59.72
_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  0.0  1.0
  V  V2  1  0.68  0.0  0.2  1.0
  V  V3  1  0.0  0.11  0.0  1.0
  As  As0  1  0.0  0.0  0.2  1.0

data_MgV2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.23
_cell_length_c   4.99
_cell_angle_alpha   115.04
_cell_angle_beta   109.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV2As
_chemical_formula_sum   'Mg1 V2 As1'
_cell_volume   59.72
_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  0.0  0.0  1.0
  V  V1  1  0.0  0.2  0.51  1.0
  V  V2  1  0.89  0.89  0.89  1.0
  As  As3  1  0.0  0.2  0.2  1.0

Mg V V As
Mg V V As 0 2 o o o 0 3 o o o 1 3 + o o 
MgV2As crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgV2As cluster. Mg(1) is bonded in a bent 150 degrees geometry to one V(2) and one As(1) atom. The Mg(1)-V(2) bond length is 0.55 Å. The Mg(1)-As(1) bond length is 0.99 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one As(1) atom. The V(1)-As(1) bond length is 1.57 Å. In the second V site, V(2) is bonded in a single-bond geometry to one Mg(1) atom. As(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one V(1) atom.