data_KLuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   59.85
_cell_angle_beta   59.85
_cell_angle_gamma   59.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLuO3
_chemical_formula_sum   'K2 Lu2 O6'
_cell_volume   175.72
_cell_formula_units_Z   2
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  0.83  1.0
  K  K1  1  0.0  0.0  0.6  1.0
  Lu  Lu2  1  0.0  0.0  0.37  1.0
  Lu  Lu3  1  0.0  0.0  0.06  1.0
  O  O4  1  0.78  0.32  0.67  1.0
  O  O5  1  0.6  0.78  0.67  1.0
  O  O6  1  0.62  0.9  0.67  1.0
  O  O7  1  0.38  0.1  0.77  1.0
  O  O8  1  0.4  0.22  0.77  1.0
  O  O9  1  0.22  0.68  0.77  1.0

data_KLuO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.29
_cell_angle_alpha   60.07
_cell_angle_beta   60.07
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KLuO3
_chemical_formula_sum   'K2 Lu2 O6'
_cell_volume   175.72
_cell_formula_units_Z   2
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  2  0.0  0.11  0.39  1.0
  Lu  Lu1  2  0.0  0.35  0.15  1.0
  O  O2  2  0.1  0.05  0.97  1.0
  O  O3  2  0.22  0.05  0.83  1.0
  O  O4  2  0.32  0.95  0.45  1.0

K K Lu Lu O O O O O O