data_[Cs4Sn1Ge1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3378]
_cell_length_b [7.9479]
_cell_length_c [9.0554]
_cell_angle_alpha [73.7769]
_cell_angle_beta [69.0685]
_cell_angle_gamma [65.2509]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs4SnGeS6]
_chemical_formula_sum '[Cs4 Sn1 Ge1 S6]'
_cell_volume [442.6722]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.0870  0.2008  0.1342  1
  Cs  Cs1  1  0.3407  0.5505  0.3097  1
  Cs  Cs2  1  0.6607  0.4464  0.6912  1
  Cs  Cs3  1  0.9162  0.7979  0.8625  1
  Sn  Sn4  1  0.6306  0.9427  0.3171  1
  Ge  Ge5  1  0.3703  0.0577  0.6813  1
  S  S6  1  0.1863  0.3489  0.7175  1
  S  S7  1  0.2761  0.9707  0.5005  1
  S  S8  1  0.3789  0.8436  0.8943  1
  S  S9  1  0.6203  0.1751  0.0884  1
  S  S10  1  0.7055  0.0381  0.5235  1
  S  S11  1  0.8274  0.6275  0.2797  1
]