data_K2Zr2P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95
_cell_length_b   12.44
_cell_length_c   10.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Zr2P5
_chemical_formula_sum   'K8 Zr8 P20'
_cell_volume   994.26
_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  0.68  0.28  0.68  1.0
  K  K1  1  0.24  0.16  0.68  1.0
  K  K2  1  0.24  0.06  0.35  1.0
  K  K3  1  0.68  0.38  0.35  1.0
  K  K4  1  0.27  0.16  0.38  1.0
  K  K5  1  0.71  0.28  0.38  1.0
  K  K6  1  0.71  0.38  0.71  1.0
  K  K7  1  0.27  0.06  0.71  1.0
  Zr  Zr28  1  0.54  0.58  0.67  1.0
  Zr  Zr29  1  0.43  0.87  0.67  1.0
  Zr  Zr30  1  0.43  0.36  0.36  1.0
  Zr  Zr31  1  0.54  0.09  0.36  1.0
  Zr  Zr32  1  0.4  0.87  0.38  1.0
  Zr  Zr33  1  0.51  0.58  0.38  1.0
  Zr  Zr34  1  0.51  0.09  0.7  1.0
  Zr  Zr35  1  0.4  0.36  0.7  1.0
  P  P8  1  0.57  0.6  0.15  1.0
  P  P9  1  0.35  0.84  0.15  1.0
  P  P10  1  0.35  0.38  0.93  1.0
  P  P11  1  0.57  0.06  0.93  1.0
  P  P12  1  0.38  0.84  0.91  1.0
  P  P13  1  0.6  0.6  0.91  1.0
  P  P14  1  0.6  0.06  0.12  1.0
  P  P15  1  0.38  0.38  0.12  1.0
  P  P16  1  0.96  0.0  0.55  1.0
  P  P17  1  0.96  0.22  0.48  1.0
  P  P18  1  0.99  0.0  0.51  1.0
  P  P19  1  0.99  0.22  0.57  1.0
  P  P20  1  0.96  0.0  0.5  1.0
  P  P21  1  0.96  0.22  0.58  1.0
  P  P22  1  0.99  0.0  0.55  1.0
  P  P23  1  0.99  0.22  0.47  1.0
  P  P24  1  0.63  0.33  0.51  1.0
  P  P25  1  0.29  0.11  0.51  1.0
  P  P26  1  0.31  0.11  0.54  1.0
  P  P27  1  0.66  0.33  0.54  1.0

data_K2Zr2P5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.95
_cell_length_b   10.06
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Zr2P5
_chemical_formula_sum   'K8 Zr8 P20'
_cell_volume   994.26
_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  0.29  0.29  0.62  1.0
  K  K1  1  0.29  0.62  0.72  1.0
  K  K2  1  0.32  0.32  0.72  1.0
  K  K3  1  0.32  0.65  0.62  1.0
  K  K4  1  0.73  0.29  0.94  1.0
  K  K5  1  0.73  0.62  0.84  1.0
  K  K6  1  0.76  0.32  0.84  1.0
  K  K7  1  0.76  0.65  0.94  1.0
  Zr  Zr8  1  0.46  0.33  0.42  1.0
  Zr  Zr9  1  0.46  0.64  0.91  1.0
  Zr  Zr10  1  0.49  0.3  0.91  1.0
  Zr  Zr11  1  0.49  0.62  0.42  1.0
  Zr  Zr12  1  0.57  0.33  0.13  1.0
  Zr  Zr13  1  0.57  0.64  0.64  1.0
  Zr  Zr14  1  0.6  0.3  0.64  1.0
  Zr  Zr15  1  0.6  0.62  0.13  1.0
  P  P16  1  0.01  0.43  0.78  1.0
  P  P17  1  0.01  0.45  0.0  1.0
  P  P18  1  0.01  0.49  0.0  1.0
  P  P19  1  0.01  0.53  0.78  1.0
  P  P20  1  0.04  0.42  0.78  1.0
  P  P21  1  0.04  0.45  0.0  1.0
  P  P22  1  0.04  0.5  0.0  1.0
  P  P23  1  0.04  0.52  0.78  1.0
  P  P24  1  0.34  0.46  0.67  1.0
  P  P25  1  0.37  0.49  0.67  1.0
  P  P26  1  0.4  0.09  0.4  1.0
  P  P27  1  0.4  0.88  0.94  1.0
  P  P28  1  0.43  0.07  0.94  1.0
  P  P29  1  0.43  0.85  0.4  1.0
  P  P30  1  0.62  0.09  0.16  1.0
  P  P31  1  0.62  0.88  0.62  1.0
  P  P32  1  0.65  0.07  0.62  1.0
  P  P33  1  0.65  0.85  0.16  1.0
  P  P34  1  0.69  0.46  0.89  1.0
  P  P35  1  0.71  0.49  0.89  1.0

K K K K K K K K Zr Zr Zr Zr Zr Zr Zr Zr P P P P P P P P P P P P P P P P P P P P
K K K K K K K K Zr Zr Zr Zr Zr Zr Zr Zr P P P P P P P P P P P P P P P P P P P P 0 35 o o o 0 6 o o o 0 15 o o o 1 7 o o o 1 14 o o o 1 15 o o o 2 4 o o o 2 11 o o o 2 12 o - o 3 5 o o o 3 10 o o o 3 13 o o o 4 33 o o o 4 11 o o o 5 10 o o o 5 11 o o o 6 8 o o o 6 15 o o o 7 9 o - o 7 14 o o o 8 15 o o o 8 13 o o o 8 21 o o o 9 20 o o o 9 12 o o o 9 14 o + o 10 23 o o o 10 32 o o o 10 13 o o o 11 34 o o o 11 33 o o o 11 22 o o o 11 12 o - o 12 17 o o o 13 16 o o o 14 34 o o o 14 19 o o o 15 18 o o o 15 35 o o o 15 32 o o o 16 21 o o - 17 20 o o - 18 23 o o + 19 22 o o + 24 30 o o o 25 31 o o o 26 28 o o o 27 29 o o o 32 35 o o o 33 34 o o o 