data_KBaY2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.08
_cell_length_c   10.94
_cell_angle_alpha   90.0
_cell_angle_beta   91.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaY2
_chemical_formula_sum   'K1 Ba1 Y2'
_cell_volume   180.8
_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  K1  1  0.86  0.0  0.53  1.0
  Ba  Ba0  1  0.93  0.04  0.99  1.0
  Y  Y2  1  0.03  0.04  0.5  1.0
  Y  Y3  1  0.97  0.0  0.39  1.0

data_KBaY2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.08
_cell_length_c   10.94
_cell_angle_alpha   90.0
_cell_angle_beta   91.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaY2
_chemical_formula_sum   'K1 Ba1 Y2'
_cell_volume   180.8
_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  0.86  0.0  0.53  1.0
  Ba  Ba1  1  0.93  0.04  0.99  1.0
  Y  Y2  1  0.03  0.04  0.5  1.0
  Y  Y3  1  0.97  0.0  0.39  1.0

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