data_KBaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   5.74
_cell_length_c   10.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaPO4
_chemical_formula_sum   'K4 Ba4 P4 O16'
_cell_volume   456.67
_cell_formula_units_Z   4
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  0.19  0.43  0.31  1.0
  K  K1  1  0.27  0.43  0.91  1.0
  K  K2  1  0.65  0.3  0.84  1.0
  K  K3  1  0.57  0.3  0.24  1.0
  Ba  Ba4  1  0.87  0.43  0.11  1.0
  Ba  Ba5  1  0.97  0.3  0.04  1.0
  Ba  Ba6  1  0.79  0.43  0.97  1.0
  Ba  Ba7  1  0.05  0.3  0.18  1.0
  P  P8  1  0.84  0.43  0.31  1.0
  P  P9  1  0.0  0.3  0.84  1.0
  P  P10  1  0.08  0.3  0.23  1.0
  P  P11  1  0.76  0.43  0.92  1.0
  O  O12  1  0.29  0.43  0.44  1.0
  O  O13  1  0.55  0.3  0.71  1.0
  O  O14  1  0.37  0.43  0.63  1.0
  O  O15  1  0.47  0.3  0.52  1.0
  O  O16  1  0.2  0.43  0.91  1.0
  O  O17  1  0.64  0.3  0.24  1.0
  O  O18  1  0.28  0.43  0.31  1.0
  O  O19  1  0.56  0.3  0.84  1.0
  O  O20  1  0.35  0.15  0.58  1.0
  O  O21  1  0.49  0.02  0.57  1.0
  O  O22  1  0.27  0.72  0.65  1.0
  O  O23  1  0.57  0.58  0.5  1.0
  O  O24  1  0.27  0.15  0.65  1.0
  O  O25  1  0.57  0.02  0.5  1.0
  O  O26  1  0.35  0.72  0.58  1.0
  O  O27  1  0.49  0.58  0.57  1.0

data_KBaPO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.74
_cell_length_b   7.84
_cell_length_c   10.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KBaPO4
_chemical_formula_sum   'K4 Ba4 P4 O16'
_cell_volume   456.67
_cell_formula_units_Z   4
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  0.43  0.65  0.66  1.0
  K  K1  2  0.43  0.73  0.26  1.0
  Ba  Ba2  2  0.43  0.05  0.47  1.0
  Ba  Ba3  2  0.43  0.13  0.61  1.0
  P  P4  2  0.43  0.08  0.27  1.0
  P  P5  2  0.43  0.16  0.66  1.0
  O  O6  2  0.15  0.57  1.0  1.0
  O  O7  2  0.15  0.65  0.93  1.0
  O  O8  2  0.28  0.43  0.0  1.0
  O  O9  2  0.28  0.35  0.07  1.0
  O  O10  2  0.43  0.55  0.94  1.0
  O  O11  2  0.43  0.63  0.13  1.0
  O  O12  2  0.43  0.64  0.26  1.0
  O  O13  2  0.43  0.72  0.66  1.0

K K K K Ba Ba Ba Ba P P P P O O O O O O O O O O O O O O O O