data_[Sr8Tl4In4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
  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 [4.0360]
_cell_length_b [18.3655]
_cell_length_c [12.3619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2TlInS5]
_chemical_formula_sum '[Sr8 Tl4 In4 S20]'
_cell_volume [916.3067]
_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  0.1078  0.6716  1.0
  Sr  Sr1  4  0.0000  0.1232  0.3005  1.0
  Tl  Tl2  4  0.0000  0.2289  0.0235  1.0
  In  In3  4  0.0000  0.4408  0.4495  1.0
  S  S4  4  0.0000  0.0467  0.0647  1.0
  S  S5  4  0.0000  0.2778  0.6729  1.0
  S  S6  4  0.0000  0.3103  0.3781  1.0
  S  S7  4  0.0000  0.3677  0.9912  1.0
  S  S8  4  0.0000  0.4988  0.2721  1.0
]