data_[Sm2Sn6S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4255]
_cell_length_b [3.9018]
_cell_length_c [12.4640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm(SnS2)3]
_chemical_formula_sum '[Sm2 Sn6 S12]'
_cell_volume [496.6614]
_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  0.2792  0.2500  0.9331  1.0
  Sn  Sn1  2  0.1254  0.7500  0.1546  1.0
  Sn  Sn2  2  0.1426  0.2500  0.5080  1.0
  Sn  Sn3  2  0.4528  0.7500  0.7403  1.0
  S  S4  2  0.0864  0.7500  0.9268  1.0
  S  S5  2  0.1061  0.7500  0.3575  1.0
  S  S6  2  0.2397  0.7500  0.7527  1.0
  S  S7  2  0.2915  0.2500  0.1805  1.0
  S  S8  2  0.4033  0.2500  0.5885  1.0
  S  S9  2  0.4763  0.7500  0.0879  1.0
]