data_[Sc4Tl6Fe2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8190]
_cell_length_b [11.8033]
_cell_length_c [7.9628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2Tl3FeSe6]
_chemical_formula_sum '[Sc4 Tl6 Fe2 Se12]'
_cell_volume [614.1230]
_cell_formula_units_Z [2]
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  4  0.0000  0.3339  0.0000  1
  Tl  Tl1  4  0.0000  0.1705  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Fe  Fe3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2248  0.1611  0.1911  1
  Se  Se5  4  0.2414  0.5000  0.1943  1
]