data_[Ba4Cu4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [14.0169]
_cell_length_b [10.4430]
_cell_length_c [5.3719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCuI3]
_chemical_formula_sum '[Ba4 Cu4 I12]'
_cell_volume [786.2397]
_cell_formula_units_Z [4]
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  4  0.2341  0.5000  0.2583  1.0
  Cu  Cu1  4  0.0000  0.1736  0.5000  1.0
  I  I2  8  0.1314  0.3028  0.7418  1.0
  I  I3  4  0.1013  0.0000  0.2478  1.0
]