data_KNbCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   2.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNbCu2
_chemical_formula_sum   'K1 Nb1 Cu2'
_cell_volume   74.06
_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  0.0  1.0
  Nb  Nb3  1  0.64  0.64  0.0  1.0
  Cu  Cu0  1  0.64  0.0  0.33  1.0
  Cu  Cu1  1  0.0  0.64  0.33  1.0

data_KNbCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   2.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KNbCu2
_chemical_formula_sum   'K2 Nb2 Cu4'
_cell_volume   148.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.14  0.5  0.0  1.0
  Cu  Cu2  4  0.32  0.32  0.33  1.0

K Nb Cu Cu
K Nb Cu Cu 0 2 - o o 0 3 o - o 1 3 + o o 1 2 o + o 