data_[Ca4Sm8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9703]
_cell_length_b [13.1900]
_cell_length_c [13.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca(SmS2)2]
_chemical_formula_sum '[Ca4 Sm8 S16]'
_cell_volume [708.6983]
_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
[
  Ca  Ca0  4  0.0000  0.3860  0.2500  1.0
  Sm  Sm1  8  0.0000  0.1337  0.0729  1.0
  S  S2  8  0.0000  0.2271  0.6190  1.0
  S  S3  4  0.0000  0.0328  0.2500  1.0
  S  S4  4  0.0000  0.5000  0.0000  1.0
]