data_TlSnTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSnTe2
_chemical_formula_sum   'Tl1 Sn1 Te2'
_cell_volume   121.77
_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  0.98  0.0  0.79  1.0
  Sn  Sn0  1  0.0  0.0  0.67  1.0
  Te  Te1  1  0.98  0.0  0.27  1.0
  Te  Te2  1  0.0  0.0  0.43  1.0

data_TlSnTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   3.96
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlSnTe2
_chemical_formula_sum   'Tl2 Sn2 Te4'
_cell_volume   243.53
_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  0.48  0.5  0.79  1.0
  Sn  Sn1  2  0.49  0.5  0.67  1.0
  Te  Te2  2  0.48  0.5  0.27  1.0
  Te  Te3  2  0.49  0.5  0.43  1.0

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