data_TlHgW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   9.85
_cell_length_c   9.85
_cell_angle_alpha   17.5
_cell_angle_beta   17.5
_cell_angle_gamma   17.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgW2
_chemical_formula_sum   'Tl1 Hg1 W2'
_cell_volume   75.32
_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  0.54  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.0  0.3  1.0
  W  W3  1  0.0  0.0  0.78  1.0

data_TlHgW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   3.0
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   100.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlHgW2
_chemical_formula_sum   'Tl2 Hg2 W4'
_cell_volume   150.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.46  1.0
  Hg  Hg1  2  0.0  0.0  0.0  1.0
  W  W2  2  0.0  0.0  0.22  1.0
  W  W3  2  0.0  0.0  0.7  1.0

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