data_KYZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.93
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYZr2
_chemical_formula_sum   'K1 Y1 Zr2'
_cell_volume   131.55
_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
  Y  Y1  1  0.0  0.0  0.07  1.0
  Zr  Zr2  1  0.64  0.46  0.53  1.0
  Zr  Zr3  1  0.64  0.46  0.61  1.0

data_KYZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.93
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYZr2
_chemical_formula_sum   'K1 Y1 Zr2'
_cell_volume   131.55
_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
  Y  Y1  1  0.0  0.0  0.07  1.0
  Zr  Zr2  1  0.64  0.46  0.53  1.0
  Zr  Zr3  1  0.64  0.46  0.61  1.0

K Y Zr Zr
K Y Zr Zr 0 1 o o o 2 3 o o o 