data_TlSn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2Se
_chemical_formula_sum   'Tl1 Sn2 Se1'
_cell_volume   113.1
_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  0.0  0.0  0.84  1.0
  Sn  Sn1  1  0.92  0.0  0.09  1.0
  Sn  Sn2  1  0.92  0.0  0.58  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_TlSn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2Se
_chemical_formula_sum   'Tl1 Sn2 Se1'
_cell_volume   113.1
_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  0.84  1.0
  Sn  Sn1  1  0.92  0.0  0.09  1.0
  Sn  Sn2  1  0.92  0.0  0.58  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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