data_[Sm8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0621]
_cell_length_b [12.1981]
_cell_length_c [6.9323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2S3]
_chemical_formula_sum '[Sm8 S12]'
_cell_volume [562.8294]
_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
[
  Sm  Sm0  4  0.0000  0.3302  0.5000  1.0
  Sm  Sm1  2  0.0000  0.0000  0.5000  1.0
  Sm  Sm2  2  0.0000  0.5000  0.0000  1.0
  S  S3  8  0.2482  0.3405  0.2637  1.0
  S  S4  4  0.2290  0.5000  0.7366  1.0
]