data_K2ZrAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   12.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ZrAl
_chemical_formula_sum   'K2 Zr1 Al1'
_cell_volume   125.16
_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  0.56  0.56  0.96  1.0
  K  K2  1  0.56  0.56  0.88  1.0
  Zr  Zr3  1  0.0  0.0  0.42  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_K2ZrAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   12.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2ZrAl
_chemical_formula_sum   'K4 Zr2 Al2'
_cell_volume   250.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.06  0.5  0.88  1.0
  K  K1  2  0.06  0.5  0.96  1.0
  Zr  Zr2  2  0.0  0.0  0.42  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

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