data_MnTlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlV2
_chemical_formula_sum   'Mn1 Tl1 V2'
_cell_volume   61.03
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.71  1.0
  V  V2  1  0.0  0.0  0.99  1.0
  V  V3  1  0.0  0.0  0.44  1.0

data_MnTlV2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   MnTlV2
_chemical_formula_sum   'Mn1 Tl1 V2'
_cell_volume   61.04
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.71  1.0
  V  V2  1  0.0  0.0  0.44  1.0
  V  V3  1  0.0  0.0  0.99  1.0

Mn Tl V V
Mn Tl V V 0 2 o o - 0 1 o o - 1 3 o o o 1 2 o o o 
V2MnTl crystallizes in the monoclinic Pm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one Mn(1) and one Tl(1) atom. The V(1)-Mn(1) bond length is 0.11 Å. The V(1)-Tl(1) bond length is 2.03 Å. In the second V site, V(2) is bonded to four equivalent V(2), one Mn(1), and one Tl(1) atom to form a mixture of distorted edge and corner-sharing VMnTlV4 octahedra. The corner-sharing octahedra are not tilted. All V(2)-V(2) bond lengths are 2.87 Å. The V(2)-Mn(1) bond length is 3.24 Å. The V(2)-Tl(1) bond length is 2.03 Å. Mn(1) is bonded in a single-bond geometry to one V(1) and one V(2) atom. Tl(1) is bonded in a distorted linear geometry to one V(1) and one V(2) atom.