data_TlW2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   4.25
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   93.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlW2Se
_chemical_formula_sum   'Tl1 W2 Se1'
_cell_volume   77.34
_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  Tl1  1  0.52  0.0  0.74  1.0
  W  W2  1  0.96  0.12  0.03  1.0
  W  W3  1  0.07  0.12  0.45  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_TlW2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.25
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   93.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlW2Se
_chemical_formula_sum   'Tl1 W2 Se1'
_cell_volume   77.34
_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  0.52  0.0  0.74  1.0
  W  W1  1  0.07  0.12  0.45  1.0
  W  W2  1  0.96  0.12  0.03  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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