data_KBaY2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   7.45
_cell_angle_alpha   97.15
_cell_angle_beta   97.15
_cell_angle_gamma   32.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaY2
_chemical_formula_sum   'K1 Ba1 Y2'
_cell_volume   176.6
_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  0.25  0.0  0.81  1.0
  Ba  Ba0  1  0.93  0.0  0.79  1.0
  Y  Y2  1  0.64  0.0  0.11  1.0
  Y  Y3  1  0.59  0.0  0.75  1.0

data_KBaY2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   6.64
_cell_length_c   7.45
_cell_angle_alpha   97.15
_cell_angle_beta   90.0
_cell_angle_gamma   106.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaY2
_chemical_formula_sum   'K1 Ba1 Y2'
_cell_volume   176.6
_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  0.75  0.19  1.0
  Ba  Ba1  1  0.0  0.07  0.21  1.0
  Y  Y2  1  0.0  0.36  0.89  1.0
  Y  Y3  1  0.0  0.41  0.25  1.0

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