data_TlCu2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2W
_chemical_formula_sum   'Tl1 Cu2 W1'
_cell_volume   64.12
_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  0.86  0.0  0.0  1.0
  Cu  Cu0  1  0.43  0.02  0.39  1.0
  Cu  Cu1  1  0.43  0.98  0.39  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_TlCu2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   109.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2W
_chemical_formula_sum   'Tl1 Cu2 W1'
_cell_volume   64.12
_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  -0.0  0.86  0.0  1.0
  Cu  Cu1  1  0.39  0.43  0.02  1.0
  Cu  Cu2  1  0.39  0.43  0.98  1.0
  W  W3  1  0.0  0.0  0.0  1.0

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