data_[Mn6Tl12Fe6F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1782]
_cell_length_b [6.1782]
_cell_length_c [30.3122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MnTl2FeF6]
_chemical_formula_sum '[Mn6 Tl12 Fe6 F36]'
_cell_volume [1002.0241]
_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
[
  Mn  Mn0  3  -0.0000  -0.0000  0.5000  1.0
  Mn  Mn1  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  6  0.0000  0.0000  0.1256  1.0
  Tl  Tl3  6  0.0000  0.0000  0.2807  1.0
  Fe  Fe4  6  0.0000  0.0000  0.4065  1.0
  F  F5  18  0.0077  0.5038  0.7083  1.0
  F  F6  18  0.0289  0.5145  0.1206  1.0
]