data_KZrAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.21
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrAl2
_chemical_formula_sum   'K1 Zr1 Al2'
_cell_volume   102.8
_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
  Zr  Zr3  1  0.0  0.0  0.88  1.0
  Al  Al0  1  0.57  0.1  0.23  1.0
  Al  Al1  1  0.57  0.1  0.53  1.0

data_KZrAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.21
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrAl2
_chemical_formula_sum   'K1 Zr1 Al2'
_cell_volume   102.8
_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
  Zr  Zr1  1  0.0  0.0  0.88  1.0
  Al  Al2  1  0.57  0.1  0.23  1.0
  Al  Al3  1  0.57  0.1  0.53  1.0

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