data_[Cs4Sm2Tl2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.9120]
_cell_length_b [12.7126]
_cell_length_c [9.6356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs2SmTlI6]
_chemical_formula_sum '[Cs4 Sm2 Tl2 I12]'
_cell_volume [1091.6698]
_cell_formula_units_Z [2]
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
[
  Cs  Cs0  4  0.0000  0.2855  0.1978  1.0
  Sm  Sm1  2  0.0000  0.0000  0.7809  1.0
  Tl  Tl2  2  0.0000  0.5000  0.7166  1.0
  I  I3  4  0.0000  0.2416  0.7790  1.0
  I  I4  4  0.2383  0.0000  0.0142  1.0
  I  I5  4  0.2457  0.5000  0.4337  1.0
]