data_Tl2BTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2BTe
_chemical_formula_sum   'Tl2 B1 Te1'
_cell_volume   104.66
_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  0.0  0.0  0.96  1.0
  Tl  Tl3  1  0.67  0.67  0.26  1.0
  B  B0  1  0.0  0.0  0.49  1.0
  Te  Te1  1  0.67  0.67  0.82  1.0

data_Tl2BTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2BTe
_chemical_formula_sum   'Tl4 B2 Te2'
_cell_volume   209.31
_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  0.96  1.0
  Tl  Tl1  2  0.17  0.5  0.26  1.0
  B  B2  2  0.0  0.0  0.49  1.0
  Te  Te3  2  0.17  0.5  0.82  1.0

Tl Tl B Te
Tl Tl B Te 0 3 - - o 0 1 o - + 0 1 - o + 0 1 - - + 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 2 3 - - o 2 2 + o o 2 2 o + o 