data_KZrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.51
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCu2
_chemical_formula_sum   'K1 Zr1 Cu2'
_cell_volume   90.31
_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
  Zr  Zr3  1  0.0  0.0  0.89  1.0
  Cu  Cu0  1  0.65  0.76  0.22  1.0
  Cu  Cu1  1  0.65  0.76  0.56  1.0

data_KZrCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.51
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCu2
_chemical_formula_sum   'K1 Zr1 Cu2'
_cell_volume   90.31
_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
  Zr  Zr1  1  0.0  0.0  0.89  1.0
  Cu  Cu2  1  0.65  0.76  0.22  1.0
  Cu  Cu3  1  0.65  0.76  0.56  1.0

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