data_KZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.05
_cell_length_b   10.05
_cell_length_c   10.05
_cell_angle_alpha   153.38
_cell_angle_beta   153.38
_cell_angle_gamma   38.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2
_chemical_formula_sum   'K2 Zr4'
_cell_volume   203.73
_cell_formula_units_Z   2
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  0.31  0.75  1.0
  K  K1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.31  0.0  0.5  1.0
  Zr  Zr3  1  0.0  0.0  0.76  1.0
  Zr  Zr4  1  0.31  0.0  0.01  1.0
  Zr  Zr5  1  0.0  0.0  0.25  1.0

data_KZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   10.05
_cell_angle_alpha   103.31
_cell_angle_beta   103.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2
_chemical_formula_sum   'K2 Zr4'
_cell_volume   203.73
_cell_formula_units_Z   2
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
  K  K1  1  0.56  0.31  0.56  1.0
  Zr  Zr2  1  0.24  0.0  0.24  1.0
  Zr  Zr3  1  0.5  0.0  0.82  1.0
  Zr  Zr4  1  0.75  0.0  0.75  1.0
  Zr  Zr5  1  0.99  0.0  0.3  1.0

K K Zr Zr Zr Zr
K K Zr Zr Zr Zr 0 5 o + + 0 5 o o o 0 2 o o o 0 4 o o + 0 3 o o o 1 3 o o - 1 5 o o o 1 2 o o o 2 5 o o o 3 4 o o + 