data_TlCu2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Bi
_chemical_formula_sum   'Tl1 Cu2 Bi1'
_cell_volume   85.64
_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  Tl3  1  0.0  0.0  0.6  1.0
  Cu  Cu1  1  0.0  0.0  0.72  1.0
  Cu  Cu2  1  0.22  0.0  0.66  1.0
  Bi  Bi0  1  0.22  0.0  0.46  1.0

data_TlCu2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Bi
_chemical_formula_sum   'Tl1 Cu2 Bi1'
_cell_volume   85.64
_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  0.0  0.6  1.0
  Cu  Cu1  1  0.0  0.0  0.72  1.0
  Cu  Cu2  1  0.22  0.0  0.66  1.0
  Bi  Bi3  1  0.22  0.0  0.46  1.0

Tl Cu Cu Bi
Tl Cu Cu Bi 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o o 