data_[Tl4Mo12O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4142]
_cell_length_b [7.7293]
_cell_length_c [6.4071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl(MoO3)3]
_chemical_formula_sum '[Tl4 Mo12 O36]'
_cell_volume [712.7603]
_cell_formula_units_Z [4]
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  4  0.1873  0.5000  0.8288  1
  Mo  Mo1  8  0.0608  0.2602  0.2687  1
  Mo  Mo2  4  0.1225  0.0000  0.6432  1
  O  O3  8  0.0837  0.2392  0.5914  1
  O  O4  8  0.1747  0.2578  0.2079  1
  O  O5  4  0.0000  0.2586  0.0000  1
  O  O6  4  0.0383  0.0000  0.3089  1
  O  O7  4  0.0409  0.5000  0.2958  1
  O  O8  4  0.1507  0.0000  0.9080  1
  O  O9  4  0.2270  0.0000  0.5223  1
]