data_[K3Tl6Mo3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0189]
_cell_length_b [8.0189]
_cell_length_c [19.9408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KTl2MoBr6]
_chemical_formula_sum '[K3 Tl6 Mo3 Br18]'
_cell_volume [1110.4710]
_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
[
  K  K0  3  0.0000  0.0000  0.8174  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0271  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5356  1.0
  Mo  Mo3  3  0.0000  0.0000  0.3242  1.0
  Br  Br4  9  0.0413  0.7601  0.4022  1.0
  Br  Br5  9  0.0935  0.3730  0.9169  1.0
]