data_[Sc3Mn9Tl6F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5271]
_cell_length_b [7.5271]
_cell_length_c [19.2251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ScMn3Tl2F12]
_chemical_formula_sum '[Sc3 Mn9 Tl6 F36]'
_cell_volume [943.3117]
_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
[
  Sc  Sc0  3  0.0000  0.0000  0.0000  1
  Mn  Mn1  9  0.0000  0.5000  0.5000  1
  Tl  Tl2  6  0.0000  0.0000  0.3895  1
  F  F3  18  0.0708  0.5354  0.8549  1
  F  F4  18  0.0740  0.5370  0.6079  1
]