data_KCa2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   6.42
_cell_angle_alpha   115.34
_cell_angle_beta   115.34
_cell_angle_gamma   30.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Zn
_chemical_formula_sum   'K1 Ca2 Zn1'
_cell_volume   158.74
_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  0.0  1.0
  Ca  Ca0  1  0.76  0.0  0.99  1.0
  Ca  Ca1  1  0.54  0.0  0.77  1.0
  Zn  Zn3  1  0.65  0.0  0.88  1.0

data_KCa2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   6.42
_cell_length_c   7.34
_cell_angle_alpha   115.34
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Zn
_chemical_formula_sum   'K1 Ca2 Zn1'
_cell_volume   158.74
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.77  0.54  1.0
  Ca  Ca2  1  0.0  0.99  0.76  1.0
  Zn  Zn3  1  0.0  0.88  0.65  1.0

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