data_[Li6Tl12Mo6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [R-3m]
_cell_length_a [7.5043]
_cell_length_b [7.5043]
_cell_length_c [38.4685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiTl2MoBr6]
_chemical_formula_sum '[Li6 Tl12 Mo6 Br36]'
_cell_volume [1876.1028]
_cell_formula_units_Z [6]
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
[
  Li  Li0  6  0.0000  0.0000  0.4177  1.0
  Tl  Tl1  6  0.0000  0.0000  0.1329  1.0
  Tl  Tl2  6  0.0000  0.0000  0.3067  1.0
  Mo  Mo3  3  -0.0000  -0.0000  0.5000  1.0
  Mo  Mo4  3  0.0000  0.0000  0.0000  1.0
  Br  Br5  18  0.0064  0.5032  0.7061  1.0
  Br  Br6  18  0.0073  0.5036  0.1269  1.0
]