data_[Cs1Sm1Au2I6]
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
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7368]
_cell_length_b [7.7820]
_cell_length_c [8.3030]
_cell_angle_alpha [100.8611]
_cell_angle_beta [102.2382]
_cell_angle_gamma [94.6270]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsSm(AuI3)2]
_chemical_formula_sum '[Cs1 Sm1 Au2 I6]'
_cell_volume [475.9869]
_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  0.4286  0.4089  0.4853  1.0
  Sm  Sm1  1  0.0155  0.9608  0.0450  1.0
  Au  Au2  1  0.3781  0.9076  0.7801  1.0
  Au  Au3  1  0.8132  0.4299  0.1850  1.0
  I  I4  1  0.0841  0.6986  0.7366  1.0
  I  I5  1  0.2204  0.2757  0.9902  1.0
  I  I6  1  0.2927  0.8613  0.3039  1.0
  I  I7  1  0.6862  0.0758  0.7884  1.0
  I  I8  1  0.6930  0.6650  0.0230  1.0
  I  I9  1  0.9004  0.1940  0.3600  1.0
]