data_TlSn2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   4.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2Te
_chemical_formula_sum   'Tl1 Sn2 Te1'
_cell_volume   118.45
_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  0.59  0.0  0.0  1.0
  Sn  Sn0  1  0.79  0.94  0.0  1.0
  Sn  Sn1  1  0.79  0.06  0.0  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0

data_TlSn2Te
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.47
_cell_length_b   4.0
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   97.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlSn2Te
_chemical_formula_sum   'Tl1 Sn2 Te1'
_cell_volume   118.45
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.59  0.0  0.0  1.0
  Sn  Sn1  1  0.79  0.0  0.94  1.0
  Sn  Sn2  1  0.79  0.0  0.06  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

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