data_[Ba2C2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7359]
_cell_length_b [5.0985]
_cell_length_c [11.1410]
_cell_angle_alpha [89.6885]
_cell_angle_beta [89.9442]
_cell_angle_gamma [63.5856]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCI]
_chemical_formula_sum '[Ba2 C2 I2]'
_cell_volume [240.9257]
_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  0.1639  0.6792  0.8460  1
  C  C1  2  0.4222  0.1381  0.9996  1
  I  I2  2  0.1636  0.6796  0.3225  1
]