data_TlHgW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   4.95
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   92.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgW2
_chemical_formula_sum   'Tl1 Hg1 W2'
_cell_volume   77.29
_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  0.34  0.0  0.66  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.73  0.47  0.09  1.0
  W  W3  1  0.95  0.47  0.23  1.0

data_TlHgW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.95
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   92.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgW2
_chemical_formula_sum   'Tl1 Hg1 W2'
_cell_volume   77.29
_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  0.34  0.0  0.66  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.73  0.47  0.09  1.0
  W  W3  1  0.95  0.47  0.23  1.0

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