data_[Sc8C2Br2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3707]
_cell_length_b [3.5445]
_cell_length_c [7.6007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc4CBrCl4]
_chemical_formula_sum '[Sc8 C2 Br2 Cl8]'
_cell_volume [429.0440]
_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  0.0004  0.0000  0.3031  1
  Sc  Sc1  4  0.1380  0.5000  0.5729  1
  C  C2  2  0.0000  0.5000  0.5000  1
  Br  Br3  2  0.0000  0.5000  0.0000  1
  Cl  Cl4  4  0.1622  0.0000  0.8210  1
  Cl  Cl5  4  0.1673  0.0000  0.3466  1
]