data_TlSb2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   7.54
_cell_angle_alpha   154.22
_cell_angle_beta   146.59
_cell_angle_gamma   42.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSb2Mo
_chemical_formula_sum   'Tl1 Sb2 Mo1'
_cell_volume   102.47
_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  0.17  0.81  1.0
  Sb  Sb1  1  0.0  0.17  0.02  1.0
  Sb  Sb2  1  0.0  0.0  0.33  1.0
  Mo  Mo0  1  0.0  0.0  0.91  1.0

data_TlSb2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.34
_cell_length_c   7.54
_cell_angle_alpha   106.7
_cell_angle_beta   102.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSb2Mo
_chemical_formula_sum   'Tl1 Sb2 Mo1'
_cell_volume   102.47
_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  0.64  0.64  1.0
  Sb  Sb1  1  0.0  0.33  0.33  1.0
  Sb  Sb2  1  0.83  0.85  0.85  1.0
  Mo  Mo3  1  0.0  0.91  0.91  1.0

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