data_Tl2VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2VB
_chemical_formula_sum   'Tl2 V1 B1'
_cell_volume   80.84
_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  Tl1  1  0.53  0.53  0.18  1.0
  Tl  Tl2  1  0.0  0.0  0.72  1.0
  V  V3  1  0.53  0.53  0.24  1.0
  B  B0  1  0.0  0.0  0.37  1.0

data_Tl2VB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2VB
_chemical_formula_sum   'Tl4 V2 B2'
_cell_volume   161.67
_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  0.72  1.0
  Tl  Tl1  2  0.03  0.5  0.18  1.0
  V  V2  2  0.03  0.5  0.24  1.0
  B  B3  2  0.0  0.0  0.37  1.0

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