data_KZr2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   7.35
_cell_angle_alpha   98.64
_cell_angle_beta   98.64
_cell_angle_gamma   33.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Zn
_chemical_formula_sum   'K1 Zr2 Zn1'
_cell_volume   118.65
_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  0.52  0.0  0.45  1.0
  Zr  Zr2  1  0.98  0.0  0.08  1.0
  Zr  Zr3  1  0.85  0.0  0.35  1.0
  Zn  Zn1  1  0.37  0.0  0.27  1.0

data_KZr2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.43
_cell_length_c   7.35
_cell_angle_alpha   98.64
_cell_angle_beta   90.0
_cell_angle_gamma   106.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Zn
_chemical_formula_sum   'K1 Zr2 Zn1'
_cell_volume   118.65
_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  0.48  0.55  1.0
  Zr  Zr1  1  0.0  0.02  0.92  1.0
  Zr  Zr2  1  0.0  0.15  0.65  1.0
  Zn  Zn3  1  0.0  0.63  0.73  1.0

K Zr Zr Zn
K Zr Zr Zn 0 3 o o o 0 2 o o o 1 2 o o o 1 3 + o o 