data_[Au4Se4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8015]
_cell_length_b [7.6853]
_cell_length_c [6.2283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AuSeI]
_chemical_formula_sum '[Au4 Se4 I4]'
_cell_volume [421.0296]
_cell_formula_units_Z [4]
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
[
  Au  Au0  4  0.2500  0.2500  0.0000  1
  Se  Se1  4  0.1018  0.0000  0.1370  1
  I  I2  4  0.1065  0.5000  0.3135  1
]