data_[Ca2Sm10S16]
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 [I-4]
_cell_length_a [8.4812]
_cell_length_b [8.4812]
_cell_length_c [8.5066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CaSm5S8]
_chemical_formula_sum '[Ca2 Sm10 S16]'
_cell_volume [611.8914]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.7500  1.0
  Sm  Sm1  8  0.1257  0.7503  0.1217  1.0
  Sm  Sm2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.0718  0.8231  0.7998  1.0
  S  S4  8  0.0746  0.6783  0.4427  1.0
]