data_KBa2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Zn
_chemical_formula_sum   'K1 Ba2 Zn1'
_cell_volume   187.97
_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
  Ba  Ba0  1  0.17  0.74  0.39  1.0
  Ba  Ba1  1  0.17  0.26  0.39  1.0
  Zn  Zn3  1  0.34  0.0  0.0  1.0

data_KBa2Zn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.79
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KBa2Zn
_chemical_formula_sum   'K1 Ba2 Zn1'
_cell_volume   188.13
_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
  Ba  Ba1  2  0.39  0.26  0.17  1.0
  Zn  Zn2  1  -0.0  0.0  0.34  1.0

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