data_K2LaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.98
_cell_length_c   12.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2LaY
_chemical_formula_sum   'K2 La1 Y1'
_cell_volume   175.86
_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  0.78  0.99  0.94  1.0
  K  K1  1  0.0  0.0  0.44  1.0
  La  La2  1  0.78  0.99  0.68  1.0
  Y  Y3  1  0.0  0.0  0.96  1.0

data_K2LaY
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.56
_cell_length_b   3.98
_cell_length_c   12.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   K2LaY
_chemical_formula_sum   'K2 La1 Y1'
_cell_volume   175.86
_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  0.5  0.44  1.0
  K  K1  1  0.78  0.5  0.94  1.0
  La  La2  1  0.78  0.5  0.68  1.0
  Y  Y3  1  0.0  0.5  0.96  1.0

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