data_TlMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   9.06
_cell_angle_alpha   19.52
_cell_angle_beta   19.52
_cell_angle_gamma   19.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMo3
_chemical_formula_sum   'Tl1 Mo3'
_cell_volume   72.56
_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  0.32  1.0
  Mo  Mo0  1  0.0  0.0  0.92  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.72  1.0

data_TlMo3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   3.07
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   101.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlMo3
_chemical_formula_sum   'Tl2 Mo6'
_cell_volume   145.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.68  1.0
  Mo  Mo1  2  -0.0  0.0  0.0  1.0
  Mo  Mo2  2  -0.0  0.0  0.08  1.0
  Mo  Mo3  2  -0.0  0.0  0.28  1.0

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