data_[Sr12Ge2S4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8057]
_cell_length_b [13.5070]
_cell_length_c [8.2564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr6GeS2I3]
_chemical_formula_sum '[Sr12 Ge2 S4 I6]'
_cell_volume [826.5564]
_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
[
  Sr  Sr0  8  0.2332  0.1669  0.1997  1.0
  Sr  Sr1  4  0.2333  0.5000  0.2009  1.0
  Ge  Ge2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3338  0.0000  1.0
  I  I4  4  0.0000  0.1692  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]