data_[Sm16As8Se4S4]
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 [Imma]
_cell_length_a [8.2895]
_cell_length_b [8.3359]
_cell_length_c [11.7552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Sm4As2SeS]
_chemical_formula_sum '[Sm16 As8 Se4 S4]'
_cell_volume [812.2878]
_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  8  0.0000  0.0063  0.7503  1.0
  Sm  Sm1  8  0.2496  0.2500  0.9969  1.0
  As  As2  4  0.0000  0.0000  0.5000  1.0
  As  As3  4  0.2500  0.2500  0.7500  1.0
  Se  Se4  4  0.2500  0.2500  0.2500  1.0
  S  S5  4  0.0000  0.0000  0.0000  1.0
]