data_[In12Ge4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5863]
_cell_length_b [13.6637]
_cell_length_c [6.3867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [In3GeS6]
_chemical_formula_sum '[In12 Ge4 S24]'
_cell_volume [923.8191]
_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
[
  In  In0  8  0.1922  0.0932  0.4857  1
  In  In1  4  0.0000  0.4184  0.3526  1
  Ge  Ge2  4  0.0000  0.2010  0.0387  1
  S  S3  8  0.1608  0.4575  0.6683  1
  S  S4  8  0.1608  0.2797  0.1998  1
  S  S5  4  0.0000  0.0528  0.1958  1
  S  S6  4  0.0000  0.1985  0.6906  1
]