data_Tl2V3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.29
_cell_length_b   11.29
_cell_length_c   11.29
_cell_angle_alpha   15.6
_cell_angle_beta   15.6
_cell_angle_gamma   15.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2V3
_chemical_formula_sum   'Tl2 V3'
_cell_volume   90.68
_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
  Tl  Tl0  1  0.0  0.0  0.98  1.0
  Tl  Tl1  1  0.0  0.0  0.47  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.42  1.0
  V  V4  1  0.0  0.0  0.03  1.0

data_Tl2V3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   3.06
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   99.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2V3
_chemical_formula_sum   'Tl4 V6'
_cell_volume   181.36
_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
  Tl  Tl0  2  0.0  0.0  0.02  1.0
  Tl  Tl1  2  0.0  0.0  0.53  1.0
  V  V2  2  0.0  0.0  0.0  1.0
  V  V3  2  0.0  0.0  0.58  1.0
  V  V4  2  0.0  0.0  0.97  1.0

Tl Tl V V V
Tl Tl V V V 0 2 o o + 1 3 o o o 2 4 o o o 