data_TlSn2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   3.39
_cell_angle_alpha   104.31
_cell_angle_beta   104.31
_cell_angle_gamma   118.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2Te
_chemical_formula_sum   'Tl1 Sn2 Te1'
_cell_volume   118.86
_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  Tl3  1  0.46  0.0  0.0  1.0
  Sn  Sn0  1  0.92  0.12  0.49  1.0
  Sn  Sn1  1  0.92  0.88  0.49  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0

data_TlSn2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   6.08
_cell_length_c   6.73
_cell_angle_alpha   116.69
_cell_angle_beta   104.31
_cell_angle_gamma   90.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2Te
_chemical_formula_sum   'Tl1 Sn2 Te1'
_cell_volume   118.86
_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  0.46  1.0
  Sn  Sn1  1  0.37  0.88  0.8  1.0
  Sn  Sn2  1  0.6  0.12  0.03  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

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