data_KYFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.37
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYFe2
_chemical_formula_sum   'K1 Y1 Fe2'
_cell_volume   91.78
_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
  K  K2  1  0.0  0.0  0.93  1.0
  Y  Y3  1  0.51  0.69  0.69  1.0
  Fe  Fe0  1  0.0  0.0  0.63  1.0
  Fe  Fe1  1  0.51  0.69  0.25  1.0

data_KYFe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.37
_cell_length_b   3.02
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KYFe2
_chemical_formula_sum   'K1 Y1 Fe2'
_cell_volume   91.78
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  K  K0  1  0.0  0.0  0.93  1.0
  Y  Y1  1  0.69  0.5  0.69  1.0
  Fe  Fe2  1  0.0  0.0  0.63  1.0
  Fe  Fe3  1  0.69  0.5  0.25  1.0

K Y Fe Fe
K Y Fe Fe 0 1 - - o 0 1 o - o 0 3 - - + 0 3 o - + 0 0 + o o 0 0 o + o 0 2 o o o 1 2 o + o 1 2 + + o 2 3 - - o 3 3 + o o 3 3 o + o 
KYFe2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 13-coordinate geometry to four equivalent K(1), four equivalent Y(1), one Fe(1), and four equivalent Fe(2) atoms. There are two shorter (3.02 Å) and two longer (3.37 Å) K(1)-K(1) bond lengths. There are a spread of K(1)-Y(1) bond distances ranging from 2.81-3.51 Å. The K(1)-Fe(1) bond length is 2.66 Å. There are a spread of K(1)-Fe(2) bond distances ranging from 3.45-4.04 Å. Y(1) is bonded in a distorted water-like geometry to four equivalent K(1), one Fe(2), and two equivalent Fe(1) atoms. The Y(1)-Fe(2) bond length is 3.93 Å. There is one shorter (1.89 Å) and one longer (1.95 Å) Y(1)-Fe(1) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted water-like geometry to one K(1) and two equivalent Y(1) atoms. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to four equivalent K(1), one Y(1), and four equivalent Fe(2) atoms. There are two shorter (3.02 Å) and two longer (3.37 Å) Fe(2)-Fe(2) bond lengths.