data_[Sm1Au1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-1]
_cell_length_a [6.3421]
_cell_length_b [7.9582]
_cell_length_c [8.7166]
_cell_angle_alpha [69.0511]
_cell_angle_beta [73.6370]
_cell_angle_gamma [85.4337]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmAuI6]
_chemical_formula_sum '[Sm1 Au1 I6]'
_cell_volume [394.1080]
_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
[
  Sm  Sm0  1  0.5000  0.5000  0.0000  1.0
  Au  Au1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.0868  0.6690  0.1925  1.0
  I  I3  2  0.2252  0.1317  0.1614  1.0
  I  I4  2  0.4714  0.6884  0.6427  1.0
]