data_TlW2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlW2Se
_chemical_formula_sum   'Tl1 W2 Se1'
_cell_volume   74.83
_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  0.0  0.0  0.57  1.0
  W  W2  1  0.5  0.0  0.1  1.0
  W  W3  1  0.5  0.0  0.04  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_TlW2Se
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.0
_cell_length_b   9.14
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   118.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TlW2Se
_chemical_formula_sum   'Tl1 W2 Se1'
_cell_volume   74.83
_cell_formula_units_Z   1
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  1  0.0  0.43  0.0  1.0
  W  W1  1  0.0  0.9  0.5  1.0
  W  W2  1  0.0  0.96  0.5  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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