data_[Sm12C6Se2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2433]
_cell_length_b [3.8403]
_cell_length_c [7.9545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6C3SeS2]
_chemical_formula_sum '[Sm12 C6 Se2 S4]'
_cell_volume [505.8969]
_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  4  0.0085  0.0000  0.7247  1.0
  Sm  Sm1  4  0.1596  0.5000  0.6027  1.0
  Sm  Sm2  4  0.1767  0.5000  0.0648  1.0
  C  C3  4  0.1675  0.0000  0.8317  1.0
  Se  Se4  2  0.0000  0.5000  0.0000  1.0
  C  C5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1667  0.0000  0.3332  1.0
]