data_[In4Ga4Sn8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8080]
_cell_length_b [17.6790]
_cell_length_c [12.9355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [InGaSn2S5]
_chemical_formula_sum '[In4 Ga4 Sn8 S20]'
_cell_volume [870.8381]
_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  0.0000  0.1945  0.0241  1.0
  Ga  Ga1  4  0.0000  0.4513  0.4252  1.0
  Sn  Sn2  4  0.0000  0.1283  0.3239  1.0
  Sn  Sn3  4  0.0000  0.1432  0.6651  1.0
  S  S4  4  0.0000  0.0380  0.0303  1.0
  S  S5  4  0.0000  0.2963  0.6693  1.0
  S  S6  4  0.0000  0.3229  0.3842  1.0
  S  S7  4  0.0000  0.3432  0.0206  1.0
  S  S8  4  0.0000  0.4766  0.7812  1.0
]