data_YFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe2As
_chemical_formula_sum   'Y1 Fe2 As1'
_cell_volume   60.84
_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
  Y  Y3  1  0.8  0.0  0.53  1.0
  Fe  Fe1  1  0.8  0.0  0.95  1.0
  Fe  Fe2  1  0.0  0.0  0.44  1.0
  As  As0  1  0.0  0.0  0.51  1.0

data_YFe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe2As
_chemical_formula_sum   'Y1 Fe2 As1'
_cell_volume   60.84
_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
  Y  Y0  1  0.8  0.0  0.53  1.0
  Fe  Fe1  1  0.0  0.0  0.44  1.0
  Fe  Fe2  1  0.8  0.0  0.95  1.0
  As  As3  1  0.0  0.0  0.51  1.0

Y Fe Fe As
YFe2As crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one YFe2As cluster. Y(1) is bonded in a single-bond geometry to one Fe(1) and one As(1) atom. The Y(1)-Fe(1) bond length is 2.91 Å. The Y(1)-As(1) bond length is 0.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Y(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one As(1) atom. The Fe(2)-As(1) bond length is 0.45 Å. As(1) is bonded in a water-like geometry to one Y(1) and one Fe(2) atom.