data_[Ac4Sm4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0654]
_cell_length_b [10.9501]
_cell_length_c [7.3426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AcSmS4]
_chemical_formula_sum '[Ac4 Sm4 S16]'
_cell_volume [627.9631]
_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
[
  Ac  Ac0  4  0.0000  0.3737  0.2500  1
  Sm  Sm1  4  0.0000  0.0177  0.7500  1
  S  S2  8  0.1603  0.1770  0.6340  1
  S  S3  8  0.2306  0.4322  0.7662  1
]