data_[Sm2Tl2I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cm]
_cell_length_a [11.1732]
_cell_length_b [3.9748]
_cell_length_c [19.8226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SmTlI2]
_chemical_formula_sum '[Sm2 Tl2 I4]'
_cell_volume [880.3396]
_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
[
  Sm  Sm0  2  0.1683  0.0000  0.4869  1
  Tl  Tl1  2  0.1217  0.5000  0.6166  1
  I  I2  2  0.1040  0.5000  0.3733  1
  I  I3  2  0.3821  0.5000  0.5233  1
]