data_[Sm2Au2I8]
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 [P2_1/c]
_cell_length_a [8.2111]
_cell_length_b [4.4498]
_cell_length_c [16.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmAuI4]
_chemical_formula_sum '[Sm2 Au2 I8]'
_cell_volume [548.0780]
_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
[
  Sm  Sm0  2  0.5000  0.0000  0.5000  1.0
  Au  Au1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.0718  0.1105  0.4002  1.0
  I  I3  4  0.4903  0.5049  0.3686  1.0
]