data_[Tl18Mo3F36]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7653]
_cell_length_b [11.7653]
_cell_length_c [10.9739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl6MoF12]
_chemical_formula_sum '[Tl18 Mo3 F36]'
_cell_volume [1315.5231]
_cell_formula_units_Z [3]
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  18  0.0300  0.7900  0.6343  1
  Mo  Mo1  3  0.0000  0.0000  0.0000  1
  F  F2  18  0.0307  0.8179  0.4001  1
  F  F3  18  0.0377  0.8862  0.9023  1
]