data_KY2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   3.51
_cell_angle_alpha   100.35
_cell_angle_beta   100.35
_cell_angle_gamma   117.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KY2Fe
_chemical_formula_sum   'K1 Y2 Fe1'
_cell_volume   134.39
_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  K1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.15  0.9  0.65  1.0
  Y  Y3  1  0.15  0.1  0.65  1.0
  Fe  Fe0  1  0.52  0.0  0.0  1.0

data_KY2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   6.69
_cell_length_c   6.79
_cell_angle_alpha   116.84
_cell_angle_beta   100.35
_cell_angle_gamma   99.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KY2Fe
_chemical_formula_sum   'K1 Y2 Fe1'
_cell_volume   134.39
_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  K0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.55  0.9  0.05  1.0
  Y  Y2  1  0.74  0.1  0.25  1.0
  Fe  Fe3  1  -0.0  0.0  0.52  1.0

K Y Y Fe
K Y Y Fe 0 1 o - - 0 2 o o - 0 2 o o o 1 2 o + o 1 3 o + + 