data_[Ba4Mo24I8O100]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mo  2.1600  1.4500  0.7750
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6868]
_cell_length_b [7.5906]
_cell_length_c [21.3867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaMo6I2O25]
_chemical_formula_sum '[Ba4 Mo24 I8 O100]'
_cell_volume [2113.8107]
_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  0.0000  0.3492  0.2500  1
  Mo  Mo1  8  0.0550  0.0299  0.0843  1
  Mo  Mo2  8  0.1880  0.2432  0.9137  1
  Mo  Mo3  8  0.1938  0.3797  0.6573  1
  I  I4  8  0.1194  0.3805  0.4972  1
  O  O5  8  0.0265  0.1844  0.1371  1
  O  O6  8  0.0354  0.1507  0.4985  1
  O  O7  8  0.0687  0.5287  0.0615  1
  O  O8  8  0.0915  0.0958  0.9218  1
  O  O9  8  0.1098  0.8350  0.1384  1
  O  O10  8  0.1167  0.4030  0.8606  1
  O  O11  8  0.1360  0.4657  0.7124  1
  O  O12  8  0.1729  0.8905  0.5770  1
  O  O13  8  0.1930  0.2169  0.2942  1
  O  O14  8  0.1960  0.3862  0.9969  1
  O  O15  8  0.2298  0.2888  0.5613  1
  O  O16  8  0.2415  0.0967  0.8605  1
  O  O17  4  0.0000  0.0495  0.7500  1
]