data_[In4Ge4S12]
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 [P2_1/c]
_cell_length_a [8.1111]
_cell_length_b [10.1135]
_cell_length_c [6.9246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InGeS3]
_chemical_formula_sum '[In4 Ge4 S12]'
_cell_volume [558.6132]
_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  4  0.0811  0.5680  0.2549  1
  Ge  Ge1  4  0.2975  0.2096  0.4689  1
  S  S2  4  0.0525  0.1800  0.8984  1
  S  S3  4  0.2231  0.5030  0.9415  1
  S  S4  4  0.4720  0.2482  0.7552  1
]