data_[Sm8Ti4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7750]
_cell_length_b [16.3952]
_cell_length_c [11.2417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm2TiCuS5]
_chemical_formula_sum '[Sm8 Ti4 Cu4 S20]'
_cell_volume [695.7683]
_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  4  0.0000  0.1157  0.6946  1.0
  Sm  Sm1  4  0.0000  0.1277  0.3098  1.0
  Ti  Ti2  4  0.0000  0.1909  0.0137  1.0
  Cu  Cu3  4  0.0000  0.4325  0.4464  1.0
  S  S4  4  0.0000  0.0514  0.0546  1.0
  S  S5  4  0.0000  0.2890  0.6641  1.0
  S  S6  4  0.0000  0.3045  0.3611  1.0
  S  S7  4  0.0000  0.3492  0.0059  1.0
  S  S8  4  0.0000  0.4976  0.7738  1.0
]