data_Tl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   20.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Mo
_chemical_formula_sum   'Tl16 Mo8'
_cell_volume   675.18
_cell_formula_units_Z   8
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  Tl8  1  0.0  0.54  0.01  1.0
  Tl  Tl9  1  0.06  0.77  0.76  1.0
  Tl  Tl10  1  0.06  0.77  0.63  1.0
  Tl  Tl11  1  0.0  0.54  0.14  1.0
  Tl  Tl12  1  0.53  0.65  0.38  1.0
  Tl  Tl13  1  0.06  0.0  0.38  1.0
  Tl  Tl14  1  0.47  0.65  0.38  1.0
  Tl  Tl15  1  0.53  0.65  0.0  1.0
  Tl  Tl16  1  0.06  0.0  0.0  1.0
  Tl  Tl17  1  0.47  0.65  0.0  1.0
  Tl  Tl18  1  0.43  0.44  0.58  1.0
  Tl  Tl19  1  0.0  0.73  0.58  1.0
  Tl  Tl20  1  0.57  0.44  0.58  1.0
  Tl  Tl21  1  0.63  0.86  0.19  1.0
  Tl  Tl22  1  0.06  0.58  0.19  1.0
  Tl  Tl23  1  0.49  0.86  0.19  1.0
  Mo  Mo0  1  0.0  0.0  0.46  1.0
  Mo  Mo1  1  0.0  0.0  0.31  1.0
  Mo  Mo2  1  0.0  0.0  0.07  1.0
  Mo  Mo3  1  0.0  0.0  0.7  1.0
  Mo  Mo4  1  0.0  0.54  0.07  1.0
  Mo  Mo5  1  0.06  0.77  0.7  1.0
  Mo  Mo6  1  0.06  0.77  0.46  1.0
  Mo  Mo7  1  0.0  0.54  0.31  1.0

data_Tl2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   20.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Mo
_chemical_formula_sum   'Tl16 Mo8'
_cell_volume   675.18
_cell_formula_units_Z   8
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  0.73  0.58  1.0
  Tl  Tl1  1  -0.0  0.54  0.01  1.0
  Tl  Tl2  1  -0.0  0.54  0.14  1.0
  Tl  Tl3  1  0.06  0.77  0.63  1.0
  Tl  Tl4  1  0.06  0.77  0.76  1.0
  Tl  Tl5  1  0.06  0.0  0.0  1.0
  Tl  Tl6  1  0.06  0.0  0.38  1.0
  Tl  Tl7  1  0.06  0.58  0.19  1.0
  Tl  Tl8  1  0.43  0.44  0.58  1.0
  Tl  Tl9  1  0.47  0.65  0.0  1.0
  Tl  Tl10  1  0.47  0.65  0.38  1.0
  Tl  Tl11  1  0.49  0.86  0.19  1.0
  Tl  Tl12  1  0.53  0.65  0.0  1.0
  Tl  Tl13  1  0.53  0.65  0.38  1.0
  Tl  Tl14  1  0.57  0.44  0.58  1.0
  Tl  Tl15  1  0.63  0.86  0.19  1.0
  Mo  Mo16  1  -0.0  0.54  0.07  1.0
  Mo  Mo17  1  -0.0  0.54  0.31  1.0
  Mo  Mo18  1  0.0  0.0  0.07  1.0
  Mo  Mo19  1  0.0  0.0  0.31  1.0
  Mo  Mo20  1  0.0  0.0  0.46  1.0
  Mo  Mo21  1  0.0  0.0  0.7  1.0
  Mo  Mo22  1  0.06  0.77  0.46  1.0
  Mo  Mo23  1  0.06  0.77  0.7  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Mo Mo Mo Mo Mo Mo Mo Mo