data_[Sr8Tm4In4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tm  1.2500  1.7500  1.0950
  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 [4.0314]
_cell_length_b [17.3711]
_cell_length_c [12.6794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2TmInS5]
_chemical_formula_sum '[Sr8 Tm4 In4 S20]'
_cell_volume [887.9363]
_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  0.1121  0.6801  1.0
  Sr  Sr1  4  0.0000  0.1364  0.3110  1.0
  Tm  Tm2  4  0.0000  0.2146  0.0200  1.0
  In  In3  4  0.0000  0.4577  0.4463  1.0
  S  S4  4  0.0000  0.0532  0.0601  1.0
  S  S5  4  0.0000  0.2848  0.6621  1.0
  S  S6  4  0.0000  0.3132  0.3760  1.0
  S  S7  4  0.0000  0.3649  0.0001  1.0
  S  S8  4  0.0000  0.4932  0.7684  1.0
]