data_[Li12Mn9Tl3Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [13.8755]
_cell_length_b [13.8755]
_cell_length_c [8.9750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Li4Mn3TlCl12]
_chemical_formula_sum '[Li12 Mn9 Tl3 Cl36]'
_cell_volume [1496.4612]
_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
[
  Li  Li0  9  0.0000  0.4308  0.5000  1.0
  Li  Li1  3  0.0000  0.0000  0.5000  1.0
  Mn  Mn2  9  0.0000  0.5659  0.0000  1.0
  Tl  Tl3  3  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  18  0.0702  0.2373  0.1759  1.0
  Cl  Cl5  9  0.0000  0.5994  0.5000  1.0
  Cl  Cl6  9  0.0000  0.8356  0.5000  1.0
]