data_[Sc2Fe4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [12.4037]
_cell_length_b [10.2466]
_cell_length_c [6.3803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc(FeBr4)2]
_chemical_formula_sum '[Sc2 Fe4 Br16]'
_cell_volume [809.6186]
_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
  Fe  Fe1  4  0.1899  0.0000  0.6428  1.0
  Br  Br2  8  0.0911  0.1840  0.7760  1.0
  Br  Br3  4  0.1316  0.5000  0.2435  1.0
  Br  Br4  4  0.1807  0.0000  0.2625  1.0
]