data_Tl2SbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   10.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SbMo
_chemical_formula_sum   'Tl2 Sb1 Mo1'
_cell_volume   95.0
_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  0.83  0.0  0.98  1.0
  Tl  Tl3  1  0.83  0.0  0.29  1.0
  Sb  Sb1  1  0.0  0.0  0.14  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Tl2SbMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   10.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SbMo
_chemical_formula_sum   'Tl2 Sb1 Mo1'
_cell_volume   95.0
_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  0.83  0.0  0.29  1.0
  Tl  Tl1  1  0.83  0.0  0.98  1.0
  Sb  Sb2  1  0.0  0.0  0.14  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Tl Tl Sb Mo
Tl Tl Sb Mo 0 3 + o + 0 2 + o + 1 2 + o o 2 3 o o o 