data_K2BaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   128.84
_cell_angle_beta   128.84
_cell_angle_gamma   75.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaY
_chemical_formula_sum   'K2 Ba1 Y1'
_cell_volume   219.35
_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  0.0  0.0  0.0  1.0
  K  K2  1  0.1  0.0  0.85  1.0
  Ba  Ba0  1  0.0  0.1  0.85  1.0
  Y  Y3  1  0.0  0.0  0.69  1.0

data_K2BaY
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   7.19
_cell_angle_alpha   115.58
_cell_angle_beta   115.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaY
_chemical_formula_sum   'K2 Ba1 Y1'
_cell_volume   219.35
_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
  K  K1  1  0.85  0.74  0.74  1.0
  Ba  Ba2  1  0.74  0.85  0.74  1.0
  Y  Y3  1  0.69  0.69  0.69  1.0

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