data_[Ba2Sc2Cu4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8462]
_cell_length_b [8.1723]
_cell_length_c [9.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSc(CuI4)2]
_chemical_formula_sum '[Ba2 Sc2 Cu4 I16]'
_cell_volume [964.1329]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.1462  0.5000  0.7723  1.0
  I  I3  8  0.0002  0.2488  0.2095  1.0
  I  I4  4  0.2080  0.5000  0.5288  1.0
  I  I5  4  0.2414  0.0000  0.0063  1.0
]