data_TlSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   4.92
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   91.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSi2Se
_chemical_formula_sum   'Tl1 Si2 Se1'
_cell_volume   95.45
_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  0.44  0.0  0.19  1.0
  Si  Si1  1  0.34  0.46  0.99  1.0
  Si  Si2  1  0.54  0.46  0.39  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_TlSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.92
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   91.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSi2Se
_chemical_formula_sum   'Tl1 Si2 Se1'
_cell_volume   95.45
_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  0.44  0.0  0.19  1.0
  Si  Si1  1  0.34  0.46  0.99  1.0
  Si  Si2  1  0.54  0.46  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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