data_KBa2Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Y
_chemical_formula_sum   'K1 Ba2 Y1'
_cell_volume   208.04
_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  K2  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.39  0.53  0.2  1.0
  Ba  Ba1  1  0.39  0.47  0.2  1.0
  Y  Y3  1  0.78  0.0  0.0  1.0

data_KBa2Y
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.4
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KBa2Y
_chemical_formula_sum   'K1 Ba2 Y1'
_cell_volume   208.15
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ba  Ba1  2  0.2  0.47  0.39  1.0
  Y  Y2  1  0.0  0.0  0.78  1.0

K Ba Ba Y