data_TlPb2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   133.95
_cell_angle_beta   133.95
_cell_angle_gamma   67.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPb2W
_chemical_formula_sum   'Tl1 Pb2 W1'
_cell_volume   99.76
_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  Tl2  1  0.0  0.27  0.42  1.0
  Pb  Pb0  1  0.27  0.0  0.42  1.0
  Pb  Pb1  1  0.0  0.0  0.84  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_TlPb2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.81
_cell_angle_alpha   113.03
_cell_angle_beta   113.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPb2W
_chemical_formula_sum   'Tl1 Pb2 W1'
_cell_volume   99.76
_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  0.15  0.42  0.15  1.0
  Pb  Pb1  1  0.42  0.15  0.15  1.0
  Pb  Pb2  1  0.84  0.84  0.84  1.0
  W  W3  1  0.0  0.0  0.0  1.0

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