data_[Sm8Pa4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8626]
_cell_length_b [13.3112]
_cell_length_c [13.0371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sm2PaS4]
_chemical_formula_sum '[Sm8 Pa4 S16]'
_cell_volume [670.3073]
_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  0.1353  0.0686  1
  Pa  Pa1  4  0.0000  0.3755  0.2500  1
  S  S2  8  0.0000  0.2238  0.6290  1
  S  S3  4  0.0000  0.0231  0.2500  1
  S  S4  4  0.0000  0.5000  0.0000  1
]