data_[Sm2Sn6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.0641]
_cell_length_b [4.0621]
_cell_length_c [12.1774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm(SnSe2)3]
_chemical_formula_sum '[Sm2 Sn6 Se12]'
_cell_volume [548.6816]
_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  0.2893  0.2500  0.9441  1.0
  Sn  Sn1  2  0.1218  0.7500  0.1618  1.0
  Sn  Sn2  2  0.1487  0.2500  0.5282  1.0
  Sn  Sn3  2  0.4501  0.7500  0.7128  1.0
  Se  Se4  2  0.0606  0.7500  0.3558  1.0
  Se  Se5  2  0.0937  0.7500  0.9304  1.0
  Se  Se6  2  0.2438  0.7500  0.7506  1.0
  Se  Se7  2  0.2825  0.2500  0.1992  1.0
  Se  Se8  2  0.3820  0.2500  0.5408  1.0
  Se  Se9  2  0.4746  0.7500  0.0963  1.0
]