data_Tl2MoW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2MoW
_chemical_formula_sum   'Tl2 Mo1 W1'
_cell_volume   78.38
_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  0.47  0.28  0.47  1.0
  Tl  Tl2  1  0.47  0.72  0.47  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.93  0.0  0.0  1.0

data_Tl2MoW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   114.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2MoW
_chemical_formula_sum   'Tl2 Mo1 W1'
_cell_volume   78.38
_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  0.47  0.47  0.28  1.0
  Tl  Tl1  1  0.47  0.47  0.72  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.93  0.0  1.0

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