data_KYZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   151.98
_cell_angle_beta   130.86
_cell_angle_gamma   57.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYZr2
_chemical_formula_sum   'K1 Y1 Zr2'
_cell_volume   116.04
_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  0.05  1.0
  Zr  Zr2  1  0.0  0.87  0.86  1.0
  Zr  Zr3  1  0.67  0.0  0.19  1.0

data_KYZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.74
_cell_length_c   6.9
_cell_angle_alpha   114.57
_cell_angle_beta   104.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYZr2
_chemical_formula_sum   'K1 Y1 Zr2'
_cell_volume   116.04
_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  0.95  0.95  0.95  1.0
  Zr  Zr2  1  0.14  0.01  0.01  1.0
  Zr  Zr3  1  0.48  0.81  0.48  1.0

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