data_[Sm12As2Se6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  As  2.1800  1.1500  0.6600
  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 [18.0550]
_cell_length_b [4.1056]
_cell_length_c [8.3157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6AsSe3S2]
_chemical_formula_sum '[Sm12 As2 Se6 S4]'
_cell_volume [598.0688]
_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  0.0053  0.0000  0.2451  1
  Sm  Sm1  4  0.1646  0.5000  0.0982  1
  Sm  Sm2  4  0.1717  0.5000  0.5704  1
  As  As3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.1656  0.0000  0.8324  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
  S  S6  4  0.1672  0.0000  0.3342  1
]