data_[Na2Sm10S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.5009]
_cell_length_b [8.5009]
_cell_length_c [8.4982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NaSm5S8]
_chemical_formula_sum '[Na2 Sm10 S16]'
_cell_volume [614.1253]
_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
[
  Na  Na0  2  0.0000  0.5000  0.7500  1.0
  Sm  Sm1  8  0.1305  0.2469  0.1216  1.0
  Sm  Sm2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.0737  0.3184  0.4385  1.0
  S  S4  8  0.0747  0.1734  0.8003  1.0
]