data_KCa2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.6
_cell_length_b   9.6
_cell_length_c   9.6
_cell_angle_alpha   156.87
_cell_angle_beta   151.25
_cell_angle_gamma   37.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Zn
_chemical_formula_sum   'K1 Ca2 Zn1'
_cell_volume   167.17
_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  0.51  1.0
  Ca  Ca0  1  0.0  0.0  0.45  1.0
  Ca  Ca1  1  0.93  0.0  0.56  1.0
  Zn  Zn3  1  0.0  0.38  0.9  1.0

data_KCa2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.77
_cell_length_c   9.6
_cell_angle_alpha   104.38
_cell_angle_beta   101.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Zn
_chemical_formula_sum   'K1 Ca2 Zn1'
_cell_volume   167.17
_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  0.51  0.51  1.0
  Ca  Ca1  1  0.0  0.45  0.45  1.0
  Ca  Ca2  1  0.0  0.56  0.63  1.0
  Zn  Zn3  1  0.62  0.51  0.51  1.0

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