data_TlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.44
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSe
_chemical_formula_sum   'Tl2 Se2'
_cell_volume   124.99
_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  Tl2  1  0.16  0.0  0.07  1.0
  Tl  Tl3  1  0.0  0.22  0.46  1.0
  Se  Se0  1  0.0  0.0  0.28  1.0
  Se  Se1  1  0.16  0.22  0.25  1.0

data_TlSe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.31
_cell_length_b   4.44
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlSe
_chemical_formula_sum   'Tl2 Se2'
_cell_volume   124.99
_cell_formula_units_Z   2
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  2  0.08  0.89  0.81  1.0
  Se  Se1  2  0.08  0.11  0.98  1.0

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