data_[La1Au1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [6.3041]
_cell_length_b [8.0276]
_cell_length_c [8.7207]
_cell_angle_alpha [69.2780]
_cell_angle_beta [75.2392]
_cell_angle_gamma [86.0376]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaAuI6]
_chemical_formula_sum '[La1 Au1 I6]'
_cell_volume [399.0511]
_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
[
  La  La0  1  0.5000  0.5000  0.0000  1.0
  Au  Au1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.0676  0.6677  0.1904  1.0
  I  I3  2  0.2246  0.1205  0.1728  1.0
  I  I4  2  0.4825  0.6929  0.6315  1.0
]