data_TlSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98
_cell_length_b   7.98
_cell_length_c   7.98
_cell_angle_alpha   30.19
_cell_angle_beta   30.19
_cell_angle_gamma   30.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSnSe2
_chemical_formula_sum   'Tl1 Sn1 Se2'
_cell_volume   113.94
_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  0.42  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Se  Se0  1  0.0  0.0  0.87  1.0
  Se  Se1  1  0.0  0.0  0.97  1.0

data_TlSnSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.2
_cell_length_b   4.16
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   107.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlSnSe2
_chemical_formula_sum   'Tl2 Sn2 Se4'
_cell_volume   227.89
_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  0.58  1.0
  Sn  Sn1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.03  1.0
  Se  Se3  2  0.0  0.0  0.13  1.0

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