data_KCaZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   4.09
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaZn2
_chemical_formula_sum   'K1 Ca1 Zn2'
_cell_volume   129.72
_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  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.99  1.0
  Zn  Zn2  1  0.99  0.04  0.66  1.0
  Zn  Zn3  1  0.99  0.04  0.32  1.0

data_KCaZn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.09
_cell_length_b   3.98
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KCaZn2
_chemical_formula_sum   'K1 Ca1 Zn2'
_cell_volume   129.72
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ca  Ca1  1  0.0  0.0  0.99  1.0
  Zn  Zn2  1  0.04  0.0  0.32  1.0
  Zn  Zn3  1  0.04  0.0  0.66  1.0

K Ca Zn Zn
K Ca Zn Zn 0 1 o o - 0 2 - o - 0 3 - o o 1 2 - o o 1 3 - o + 2 3 o o o 