data_K2Fe2As2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51
_cell_length_b   5.74
_cell_length_c   17.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Fe2As2O9
_chemical_formula_sum   'K8 Fe8 As8 O36'
_cell_volume   865.6
_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  K16  1  0.1  0.44  0.33  1.0
  K  K17  1  0.14  0.31  0.12  1.0
  K  K18  1  0.89  0.31  0.73  1.0
  K  K19  1  0.85  0.44  0.53  1.0
  K  K20  1  0.67  0.31  0.18  1.0
  K  K21  1  0.63  0.44  0.97  1.0
  K  K22  1  0.37  0.44  0.59  1.0
  K  K23  1  0.41  0.31  0.38  1.0
  Fe  Fe8  1  0.0  0.0  0.0  1.0
  Fe  Fe9  1  0.0  0.87  0.0  1.0
  Fe  Fe10  1  0.42  0.31  0.19  1.0
  Fe  Fe11  1  0.68  0.31  0.66  1.0
  Fe  Fe12  1  0.26  0.0  0.85  1.0
  Fe  Fe13  1  0.26  0.87  0.85  1.0
  Fe  Fe14  1  0.84  0.44  0.04  1.0
  Fe  Fe15  1  0.09  0.44  0.52  1.0
  As  As0  1  0.75  0.31  0.05  1.0
  As  As1  1  0.57  0.44  0.66  1.0
  As  As2  1  0.82  0.44  0.2  1.0
  As  As3  1  0.5  0.31  0.8  1.0
  As  As4  1  0.02  0.44  0.9  1.0
  As  As5  1  0.69  0.31  0.51  1.0
  As  As6  1  0.95  0.31  0.05  1.0
  As  As7  1  0.76  0.44  0.66  1.0
  O  O24  1  0.54  0.88  0.43  1.0
  O  O25  1  0.54  0.74  0.43  1.0
  O  O26  1  0.18  0.31  0.4  1.0
  O  O27  1  0.46  0.31  0.25  1.0
  O  O28  1  0.36  0.44  0.37  1.0
  O  O29  1  0.61  0.05  0.49  1.0
  O  O30  1  0.61  0.82  0.49  1.0
  O  O31  1  0.78  0.31  0.73  1.0
  O  O32  1  0.67  0.44  0.06  1.0
  O  O33  1  0.93  0.44  0.79  1.0
  O  O34  1  0.53  0.31  0.12  1.0
  O  O35  1  0.86  0.05  0.36  1.0
  O  O36  1  0.86  0.82  0.36  1.0
  O  O37  1  0.62  0.44  0.48  1.0
  O  O38  1  0.72  0.31  0.61  1.0
  O  O39  1  0.44  0.31  0.45  1.0
  O  O40  1  0.28  0.88  0.42  1.0
  O  O41  1  0.28  0.74  0.42  1.0
  O  O42  1  0.23  0.01  0.28  1.0
  O  O43  1  0.23  0.87  0.28  1.0
  O  O44  1  0.08  0.44  0.25  1.0
  O  O45  1  0.8  0.44  0.1  1.0
  O  O46  1  0.89  0.31  0.23  1.0
  O  O47  1  0.65  0.92  0.35  1.0
  O  O48  1  0.65  0.69  0.35  1.0
  O  O49  1  0.99  0.44  0.59  1.0
  O  O50  1  0.59  0.31  0.92  1.0
  O  O51  1  0.84  0.31  0.64  1.0
  O  O52  1  0.73  0.44  0.97  1.0
  O  O53  1  0.91  0.92  0.21  1.0
  O  O54  1  0.91  0.69  0.21  1.0
  O  O55  1  0.15  0.31  0.33  1.0
  O  O56  1  0.05  0.44  0.46  1.0
  O  O57  1  0.33  0.44  0.31  1.0
  O  O58  1  0.98  0.01  0.28  1.0
  O  O59  1  0.98  0.87  0.28  1.0

data_K2Fe2As2O9
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.74
_cell_length_b   8.51
_cell_length_c   17.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Fe2As2O9
_chemical_formula_sum   'K8 Fe8 As8 O36'
_cell_volume   865.6
_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  0.56  0.15  0.47  1.0
  K  K1  1  0.56  0.37  0.03  1.0
  K  K2  1  0.56  0.63  0.41  1.0
  K  K3  1  0.56  0.9  0.67  1.0
  K  K4  1  0.69  0.11  0.27  1.0
  K  K5  1  0.69  0.33  0.82  1.0
  K  K6  1  0.69  0.59  0.62  1.0
  K  K7  1  0.69  0.86  0.88  1.0
  Fe  Fe8  1  0.0  0.0  0.0  1.0
  Fe  Fe9  1  0.0  0.74  0.15  1.0
  Fe  Fe10  1  0.13  0.0  0.0  1.0
  Fe  Fe11  1  0.13  0.74  0.15  1.0
  Fe  Fe12  1  0.56  0.16  0.96  1.0
  Fe  Fe13  1  0.56  0.91  0.48  1.0
  Fe  Fe14  1  0.69  0.32  0.34  1.0
  Fe  Fe15  1  0.69  0.58  0.81  1.0
  As  As16  1  0.56  0.18  0.8  1.0
  As  As17  1  0.56  0.24  0.34  1.0
  As  As18  1  0.56  0.43  0.34  1.0
  As  As19  1  0.56  0.98  0.1  1.0
  As  As20  1  0.69  0.05  0.95  1.0
  As  As21  1  0.69  0.25  0.95  1.0
  As  As22  1  0.69  0.31  0.49  1.0
  As  As23  1  0.69  0.5  0.2  1.0
  O  O24  1  0.08  0.09  0.79  1.0
  O  O25  1  0.08  0.35  0.65  1.0
  O  O26  1  0.12  0.46  0.57  1.0
  O  O27  1  0.12  0.72  0.58  1.0
  O  O28  1  0.13  0.02  0.72  1.0
  O  O29  1  0.13  0.77  0.72  1.0
  O  O30  1  0.18  0.14  0.64  1.0
  O  O31  1  0.18  0.39  0.51  1.0
  O  O32  1  0.26  0.46  0.57  1.0
  O  O33  1  0.26  0.72  0.58  1.0
  O  O34  1  0.31  0.09  0.79  1.0
  O  O35  1  0.31  0.35  0.65  1.0
  O  O36  1  0.56  0.01  0.41  1.0
  O  O37  1  0.56  0.07  0.21  1.0
  O  O38  1  0.56  0.2  0.9  1.0
  O  O39  1  0.56  0.27  0.03  1.0
  O  O40  1  0.56  0.33  0.94  1.0
  O  O41  1  0.56  0.38  0.52  1.0
  O  O42  1  0.56  0.64  0.63  1.0
  O  O43  1  0.56  0.67  0.69  1.0
  O  O44  1  0.56  0.92  0.75  1.0
  O  O45  1  0.56  0.95  0.54  1.0
  O  O46  1  0.69  0.11  0.77  1.0
  O  O47  1  0.69  0.16  0.36  1.0
  O  O48  1  0.69  0.22  0.27  1.0
  O  O49  1  0.69  0.28  0.39  1.0
  O  O50  1  0.69  0.41  0.08  1.0
  O  O51  1  0.69  0.47  0.88  1.0
  O  O52  1  0.69  0.54  0.75  1.0
  O  O53  1  0.69  0.56  0.55  1.0
  O  O54  1  0.69  0.82  0.6  1.0
  O  O55  1  0.69  0.85  0.67  1.0
  O  O56  1  0.95  0.14  0.64  1.0
  O  O57  1  0.95  0.39  0.51  1.0
  O  O58  1  0.99  0.02  0.72  1.0
  O  O59  1  0.99  0.77  0.72  1.0

K K K K K K K K Fe Fe Fe Fe Fe Fe Fe Fe As As As As As As As As O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
K K K K K K K K Fe Fe Fe Fe Fe Fe Fe Fe As As As As As As As As O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 55 o o o 0 44 o o o 1 22 - o o 1 44 o o o 1 10 o o o 2 31 o o o 2 33 o o o 3 21 o o o 3 49 o o o 4 34 o o o 4 18 o o o 5 52 o o o 5 50 o o o 6 15 o o o 6 39 o o o 6 17 o o o 7 28 o o o 7 39 o o o 8 9 o - o 10 27 o o o 10 34 o o o 11 17 o o o 11 38 o o o 11 23 o o o 12 13 o - o 14 16 o o o 14 45 o o o 14 22 o o o 15 56 o o o 15 49 - o o 16 32 o o o 16 45 o o o 17 19 o o o 18 46 o o o 19 31 o o o 19 50 o o o 20 22 - o + 20 33 - o o 20 52 - o o 21 37 o o o 23 38 o o o 23 51 o o o 24 25 o o o 24 29 o + o 24 30 o o o 25 30 o o o 26 55 o o o 28 57 o o o 29 30 o - o 32 34 o o o 32 45 o o o 35 36 o - o 38 51 o o o 40 41 o o o 42 43 o - o 47 48 o o o 49 51 o o o 53 59 o o o 53 54 o o o 53 58 o + o 54 59 o o o 58 59 o - o 