data_TlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   6.69
_cell_angle_alpha   114.64
_cell_angle_beta   114.64
_cell_angle_gamma   28.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSe2
_chemical_formula_sum   'Tl2 Se4'
_cell_volume   179.44
_cell_formula_units_Z   2
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  Tl4  1  0.37  0.0  0.22  1.0
  Tl  Tl5  1  0.5  0.0  0.15  1.0
  Se  Se0  1  0.23  0.0  0.84  1.0
  Se  Se1  1  0.67  0.0  0.15  1.0
  Se  Se2  1  0.4  0.0  0.35  1.0
  Se  Se3  1  0.73  0.0  0.38  1.0

data_TlSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   6.69
_cell_length_c   7.84
_cell_angle_alpha   114.64
_cell_angle_beta   104.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSe2
_chemical_formula_sum   'Tl2 Se4'
_cell_volume   179.44
_cell_formula_units_Z   2
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  0.15  0.5  1.0
  Tl  Tl1  1  0.0  0.22  0.37  1.0
  Se  Se2  1  0.0  0.15  0.67  1.0
  Se  Se3  1  0.0  0.35  0.4  1.0
  Se  Se4  1  0.0  0.38  0.73  1.0
  Se  Se5  1  0.0  0.84  0.23  1.0

Tl Tl Se Se Se Se
Tl Tl Se Se Se Se 0 4 o o o 0 1 o o o 0 2 o o - 1 3 o o o 1 2 o o - 3 5 o o o 