data_[Cs1Sm1Ag1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sm  1.1700  1.8500  1.2290
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6246]
_cell_length_b [7.7930]
_cell_length_c [8.3244]
_cell_angle_alpha [93.6137]
_cell_angle_beta [97.8135]
_cell_angle_gamma [110.7849]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsSmAgI6]
_chemical_formula_sum '[Cs1 Sm1 Ag1 I6]'
_cell_volume [454.8249]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.9319  0.0333  0.0142  1.0
  Sm  Sm1  1  0.3328  0.6833  0.5215  1.0
  Ag  Ag2  1  0.7186  0.3763  0.4570  1.0
  I  I3  1  0.0400  0.3491  0.6515  1.0
  I  I4  1  0.3602  0.9661  0.7914  1.0
  I  I5  1  0.4158  0.4246  0.2543  1.0
  I  I6  1  0.5797  0.9867  0.3331  1.0
  I  I7  1  0.6349  0.5718  0.7272  1.0
  I  I8  1  0.9862  0.6085  0.2498  1.0
]