data_TlVCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   4.74
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   106.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlVCl2
_chemical_formula_sum   'Tl1 V1 Cl2'
_cell_volume   111.95
_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  Tl2  1  0.67  0.37  0.06  1.0
  V  V3  1  0.98  0.0  0.94  1.0
  Cl  Cl0  1  0.72  0.37  0.52  1.0
  Cl  Cl1  1  0.67  0.0  0.2  1.0

data_TlVCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.74
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   106.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlVCl2
_chemical_formula_sum   'Tl1 V1 Cl2'
_cell_volume   111.95
_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  0.67  0.37  0.06  1.0
  V  V1  1  0.98  0.0  0.94  1.0
  Cl  Cl2  1  0.67  0.0  0.2  1.0
  Cl  Cl3  1  0.72  0.37  0.52  1.0

Tl V Cl Cl
Tl V Cl Cl 0 1 o o - 0 3 o o o 0 2 o o o 1 3 o o + 1 3 + o + 1 2 o o o 2 3 o o o 