data_[Ba4In4I4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7153]
_cell_length_b [9.9962]
_cell_length_c [9.0756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaInICl4]
_chemical_formula_sum '[Ba4 In4 I4 Cl16]'
_cell_volume [1195.3307]
_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  0.1924  0.0000  0.0888  1
  In  In1  4  0.1345  0.5000  0.2650  1
  I  I2  4  0.0040  0.0000  0.7607  1
  Cl  Cl3  8  0.2120  0.3193  0.1564  1
  Cl  Cl4  4  0.0449  0.5000  0.8193  1
  Cl  Cl5  4  0.1951  0.5000  0.5356  1
]