data_[Ba8Ge2I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.0141]
_cell_length_b [5.0210]
_cell_length_c [9.7699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4GeI5]
_chemical_formula_sum '[Ba8 Ge2 I10]'
_cell_volume [1032.6842]
_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  4  0.0002  0.0000  0.7668  1.0
  Ba  Ba1  4  0.1635  0.5000  0.1173  1.0
  Ge  Ge2  2  0.0000  0.5000  0.0000  1.0
  I  I3  4  0.1656  0.0000  0.3602  1.0
  I  I4  4  0.1691  0.0000  0.8647  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]