data_MgV2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV2Se
_chemical_formula_sum   'Mg1 V2 Se1'
_cell_volume   61.98
_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  V2  1  0.36  0.18  0.57  1.0
  V  V3  1  0.36  0.82  0.57  1.0
  Se  Se1  1  0.72  0.0  0.0  1.0

data_MgV2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   106.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV2Se
_chemical_formula_sum   'Mg1 V2 Se1'
_cell_volume   61.98
_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  0.57  0.36  0.18  1.0
  V  V2  1  0.57  0.36  0.82  1.0
  Se  Se3  1  0.0  0.72  0.0  1.0

Mg V V Se
Mg V V Se 0 3 - o o 1 2 o - o 
MgV2Se crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted single-bond geometry to two equivalent V(1) and one Se(1) atom. There is one shorter (2.11 Å) and one longer (2.40 Å) Mg(1)-V(1) bond length. The Mg(1)-Se(1) bond length is 1.27 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent V(2), and two equivalent Se(1) atoms. There is one shorter (1.65 Å) and one longer (2.89 Å) V(1)-V(2) bond length. There is one shorter (2.44 Å) and one longer (2.70 Å) V(1)-Se(1) bond length. In the second V site, V(2) is bonded in a 3-coordinate geometry to two equivalent V(1) and two equivalent Se(1) atoms. There is one shorter (2.11 Å) and one longer (2.40 Å) V(2)-Se(1) bond length. Se(1) is bonded in a 1-coordinate geometry to one Mg(1), two equivalent V(1), and two equivalent V(2) atoms.