data_TlWSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   7.98
_cell_length_c   7.98
_cell_angle_alpha   24.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlWSe2
_chemical_formula_sum   'Tl1 W1 Se2'
_cell_volume   111.47
_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  Tl2  1  0.09  0.0  0.6  1.0
  W  W3  1  0.0  0.0  0.53  1.0
  Se  Se0  1  0.09  0.0  0.35  1.0
  Se  Se1  1  0.0  0.0  0.52  1.0

data_TlWSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.19
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   102.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlWSe2
_chemical_formula_sum   'Tl1 W1 Se2'
_cell_volume   111.47
_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  0.4  0.09  0.4  1.0
  W  W1  1  0.47  0.0  0.47  1.0
  Se  Se2  1  0.48  0.0  0.48  1.0
  Se  Se3  1  0.65  0.09  0.65  1.0

Tl W Se Se
Tl W Se Se 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 