data_[Ca4Ge2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [23.4330]
_cell_length_b [4.2985]
_cell_length_c [19.6143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2GeI6]
_chemical_formula_sum '[Ca4 Ge2 I12]'
_cell_volume [1975.6836]
_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
[
  Ca  Ca0  4  0.1613  0.0000  0.5289  1
  Ge  Ge1  2  0.0000  0.5000  0.5000  1
  I  I2  4  0.0759  0.5000  0.6176  1
  I  I3  4  0.1056  0.5000  0.4200  1
  I  I4  4  0.2445  0.5000  0.5914  1
]