data_FeAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   153.47
_cell_angle_beta   148.06
_cell_angle_gamma   41.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAuSe2
_chemical_formula_sum   'Fe1 Au1 Se2'
_cell_volume   75.44
_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
  Fe  Fe1  1  0.0  0.0  0.05  1.0
  Au  Au0  1  0.0  0.88  0.8  1.0
  Se  Se2  1  0.0  0.88  0.52  1.0
  Se  Se3  1  0.0  0.0  0.79  1.0

data_FeAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.76
_cell_length_c   6.84
_cell_angle_alpha   105.97
_cell_angle_beta   103.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAuSe2
_chemical_formula_sum   'Fe1 Au1 Se2'
_cell_volume   75.44
_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
  Fe  Fe0  1  0.0  0.05  0.05  1.0
  Au  Au1  1  0.12  0.91  0.91  1.0
  Se  Se2  1  0.0  0.79  0.79  1.0
  Se  Se3  1  0.12  0.64  0.64  1.0

Fe Au Se Se
Fe Au Se Se 0 1 o - - 1 3 o + o 2 3 o + o 
FeAuSe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one FeAuSe2 cluster. Fe(1) is bonded in a single-bond geometry to one Au(1) atom. The Fe(1)-Au(1) bond length is 1.06 Å. Au(1) is bonded in a 2-coordinate geometry to one Fe(1) and one Se(2) atom. The Au(1)-Se(2) bond length is 0.81 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Se(2) atom. The Se(1)-Se(2) bond length is 1.20 Å. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Au(1) and one Se(1) atom.