data_KAlP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74
_cell_length_b   3.53
_cell_length_c   16.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAlP4
_chemical_formula_sum   'K4 Al4 P16'
_cell_volume   556.23
_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  K4  1  0.97  0.88  0.94  1.0
  K  K5  1  0.65  0.65  0.02  1.0
  K  K6  1  0.78  0.65  0.23  1.0
  K  K7  1  0.1  0.88  0.14  1.0
  Al  Al0  1  0.37  0.88  0.35  1.0
  Al  Al1  1  0.24  0.65  0.26  1.0
  Al  Al2  1  0.37  0.65  0.82  1.0
  Al  Al3  1  0.5  0.88  0.9  1.0
  P  P8  1  0.87  0.88  0.23  1.0
  P  P9  1  0.0  0.65  0.31  1.0
  P  P10  1  0.87  0.65  0.94  1.0
  P  P11  1  0.74  0.88  0.86  1.0
  P  P12  1  0.4  0.88  0.55  1.0
  P  P13  1  0.21  0.65  0.46  1.0
  P  P14  1  0.34  0.65  0.62  1.0
  P  P15  1  0.53  0.88  0.71  1.0
  P  P16  1  0.57  0.88  0.75  1.0
  P  P17  1  0.31  0.65  0.66  1.0
  P  P18  1  0.18  0.65  0.42  1.0
  P  P19  1  0.44  0.88  0.5  1.0
  P  P20  1  0.93  0.88  0.21  1.0
  P  P21  1  0.95  0.65  0.3  1.0
  P  P22  1  0.82  0.65  0.95  1.0
  P  P23  1  0.8  0.88  0.87  1.0

data_KAlP4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.53
_cell_length_b   9.74
_cell_length_c   16.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KAlP4
_chemical_formula_sum   'K4 Al4 P16'
_cell_volume   556.23
_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  0.12  0.22  0.56  1.0
  K  K1  2  0.12  0.1  0.36  1.0
  Al  Al2  2  0.12  0.63  0.32  1.0
  Al  Al3  2  0.12  0.5  0.76  1.0
  P  P4  2  0.12  0.57  0.92  1.0
  P  P5  2  0.12  0.66  0.12  1.0
  P  P6  2  0.12  0.87  0.27  1.0
  P  P7  2  0.12  0.93  0.29  1.0
  P  P8  2  0.12  0.05  0.63  1.0
  P  P9  2  0.12  0.53  0.96  1.0
  P  P10  2  0.12  0.69  0.16  1.0
  P  P11  2  0.12  1.0  0.64  1.0

K K K K Al Al Al Al P P P P P P P P P P P P P P P P
K K K K Al Al Al Al P P P P P P P P P P P P P P P P 0 10 o o o 1 22 o o - 1 7 o o - 2 8 o o o 3 20 - o o 3 5 o o o 4 5 o o o 4 18 o o o 4 13 o o o 4 19 o o o 5 18 o o o 5 9 o o o 6 17 o o o 6 16 o o o 6 15 o o o 6 7 o o o 7 16 o o o 7 11 o o o 8 20 o o o 9 21 - o o 10 22 o o o 11 23 o o o 12 19 o o o 13 18 o o o 14 17 o o o 15 16 o o o 