data_TlMoPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoPb2
_chemical_formula_sum   'Tl1 Mo1 Pb2'
_cell_volume   101.85
_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  0.41  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.7  0.2  0.7  1.0
  Pb  Pb2  1  0.7  0.8  0.7  1.0

data_TlMoPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   104.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoPb2
_chemical_formula_sum   'Tl1 Mo1 Pb2'
_cell_volume   101.85
_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  0.41  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.7  0.7  0.2  1.0
  Pb  Pb3  1  0.7  0.7  0.8  1.0

Tl Mo Pb Pb
Tl Mo Pb Pb 0 1 o o o 0 3 o - - 0 2 o o - 1 3 - - - 1 2 - o - 2 3 o - o 