data_K2ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   9.39
_cell_angle_alpha   96.58
_cell_angle_beta   96.58
_cell_angle_gamma   49.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ZrFe
_chemical_formula_sum   'K2 Zr1 Fe1'
_cell_volume   129.41
_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  0.21  0.0  0.69  1.0
  K  K2  1  0.03  0.0  0.48  1.0
  Zr  Zr3  1  0.11  0.0  0.7  1.0
  Fe  Fe0  1  0.52  0.0  0.1  1.0

data_K2ZrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.28
_cell_length_c   9.39
_cell_angle_alpha   96.58
_cell_angle_beta   90.0
_cell_angle_gamma   114.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ZrFe
_chemical_formula_sum   'K2 Zr1 Fe1'
_cell_volume   129.41
_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  0.79  0.31  1.0
  K  K1  1  0.0  0.97  0.52  1.0
  Zr  Zr2  1  0.0  0.89  0.3  1.0
  Fe  Fe3  1  0.0  0.48  0.9  1.0

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