data_[Fe2Au2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [4.6056]
_cell_length_b [16.0403]
_cell_length_c [16.0725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [FeAuSe3]
_chemical_formula_sum '[Fe2 Au2 Se6]'
_cell_volume [1187.3527]
_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
[
  Fe  Fe0  2  0.0000  0.0918  0.5000  1
  Au  Au1  2  0.0000  0.5173  0.5000  1
  Se  Se2  4  0.2492  0.7142  0.4666  1
  Se  Se3  2  0.0000  0.9487  0.5000  1
]