data_KFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   2.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeCu2
_chemical_formula_sum   'K1 Fe1 Cu2'
_cell_volume   63.5
_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  K3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.5  0.5  0.0  1.0
  Cu  Cu0  1  0.0  0.5  0.27  1.0
  Cu  Cu1  1  0.5  0.0  0.27  1.0

data_KFeCu2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   2.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   KFeCu2
_chemical_formula_sum   'K1 Fe1 Cu2'
_cell_volume   63.5
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Fe  Fe1  1  0.5  0.5  -0.0  1.0
  Cu  Cu2  2  0.0  0.5  0.27  1.0

K Fe Cu Cu
K Fe Cu Cu 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 0 o o + 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 1 o o + 2 2 o o + 3 3 o o + 
KFeCu2 crystallizes in the monoclinic Cm space group. K(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) K(1)-Cu(1) bond lengths. Fe(1) is bonded in a 6-coordinate geometry to two equivalent Fe(1) and four equivalent Cu(1) atoms. Both Fe(1)-Fe(1) bond lengths are 2.55 Å. There are two shorter (2.58 Å) and two longer (2.61 Å) Fe(1)-Cu(1) bond lengths. Cu(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Fe(1) atoms.