data_[Sr8Tl4Sn4Se20]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2380]
_cell_length_b [18.9764]
_cell_length_c [12.8810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2TlSnSe5]
_chemical_formula_sum '[Sr8 Tl4 Sn4 Se20]'
_cell_volume [1035.9147]
_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  0.1098  0.6747  1.0
  Sr  Sr1  4  0.0000  0.1280  0.3075  1.0
  Tl  Tl2  4  0.0000  0.4405  0.4490  1.0
  Sn  Sn3  4  0.0000  0.2239  0.0202  1.0
  Se  Se4  4  0.0000  0.0495  0.0756  1.0
  Se  Se5  4  0.0000  0.2758  0.6727  1.0
  Se  Se6  4  0.0000  0.3013  0.3630  1.0
  Se  Se7  4  0.0000  0.3640  0.9957  1.0
  Se  Se8  4  0.0000  0.4982  0.7657  1.0
]