data_[Ca12Ge4I8]
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 [7.8713]
_cell_length_b [13.6042]
_cell_length_c [8.0737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3GeI2]
_chemical_formula_sum '[Ca12 Ge4 I8]'
_cell_volume [816.9230]
_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
[
  Ca  Ca0  8  0.2442  0.3128  0.2974  1
  Ca  Ca1  4  0.1947  0.5000  0.6999  1
  Ge  Ge2  4  0.0000  0.3326  0.5000  1
  I  I3  4  0.0000  0.1558  0.0000  1
  I  I4  2  0.0000  0.0000  0.5000  1
  I  I5  2  0.0000  0.5000  0.0000  1
]