data_[Sr8Sc4In4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9746]
_cell_length_b [17.3224]
_cell_length_c [12.6009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2ScInS5]
_chemical_formula_sum '[Sr8 Sc4 In4 S20]'
_cell_volume [867.5718]
_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
[
  Sr  Sr0  4  0.0000  0.1128  0.6775  1.0
  Sr  Sr1  4  0.0000  0.1368  0.3098  1.0
  Sc  Sc2  4  0.0000  0.2168  0.0221  1.0
  In  In3  4  0.0000  0.4503  0.4454  1.0
  S  S4  4  0.0000  0.0566  0.0618  1.0
  S  S5  4  0.0000  0.2844  0.6570  1.0
  S  S6  4  0.0000  0.3083  0.3808  1.0
  S  S7  4  0.0000  0.3598  0.9999  1.0
  S  S8  4  0.0000  0.4945  0.7698  1.0
]