data_[Y4Sc4C2I2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4490]
_cell_length_b [3.7778]
_cell_length_c [8.0840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Sc2CIBr4]
_chemical_formula_sum '[Y4 Sc4 C2 I2 Br8]'
_cell_volume [518.2396]
_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
[
  Y  Y0  4  0.1395  0.5000  0.0715  1
  Sc  Sc1  4  0.0001  0.0000  0.1834  1
  C  C2  2  0.0000  0.5000  0.0000  1
  I  I3  2  0.0000  0.5000  0.5000  1
  Br  Br4  4  0.1615  0.0000  0.3394  1
  Br  Br5  4  0.1673  0.0000  0.8235  1
]