data_[Ba4Ge4I16]
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/c]
_cell_length_a [10.1194]
_cell_length_b [16.5460]
_cell_length_c [7.6987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaGeI4]
_chemical_formula_sum '[Ba4 Ge4 I16]'
_cell_volume [1042.8414]
_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  0.1252  0.2500  1.0
  Ge  Ge1  4  0.0000  0.4171  0.7500  1.0
  I  I2  8  0.1451  0.2932  0.6543  1.0
  I  I3  8  0.2447  0.0412  0.7752  1.0
]