data_[Sc2Tl2Fe4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1089]
_cell_length_b [7.6856]
_cell_length_c [9.7689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScTl(FeBr4)2]
_chemical_formula_sum '[Sc2 Tl2 Fe4 Br16]'
_cell_volume [832.6549]
_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  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  2  0.0000  0.0000  0.5000  1.0
  Fe  Fe2  4  0.1283  0.5000  0.7867  1.0
  Br  Br3  8  0.0096  0.2455  0.2002  1.0
  Br  Br4  4  0.2038  0.5000  0.5644  1.0
  Br  Br5  4  0.2383  0.0000  0.9997  1.0
]