data_[Sr8Mn4Tl4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0840]
_cell_length_b [18.9355]
_cell_length_c [13.0977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2MnTlSe5]
_chemical_formula_sum '[Sr8 Mn4 Tl4 Se20]'
_cell_volume [1012.8925]
_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  0.1002  0.6472  1
  Sr  Sr1  4  0.0000  0.1306  0.2996  1
  Mn  Mn2  4  0.0000  0.2366  0.0350  1
  Tl  Tl3  4  0.0000  0.4328  0.4426  1
  Se  Se4  4  0.0000  0.0581  0.0727  1
  Se  Se5  4  0.0000  0.2660  0.6649  1
  Se  Se6  4  0.0000  0.2872  0.4149  1
  Se  Se7  4  0.0000  0.3676  0.9821  1
  Se  Se8  4  0.0000  0.4966  0.2650  1
]