data_global
_chemical_name_mineral 'Gengenbachite'
loop_
_publ_author_name
'Hu Z B'
'Wang C X'
'Tong C Q'
'Huang Y X'
'Pan Y'
'Mi J X'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 51 
_journal_year 2013
_journal_page_first 223
_journal_page_last 232
_publ_section_title
;
 Crystal structure and magnetic property of synthetic gengenbachite,
 KH8(Fe2.66Al0.34)(PO4)6*6H2O
;
_database_code_amcsd 0020142
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K (Fe2.662 Al.338) P6 O30 H20.001'
_cell_length_a 9.044
_cell_length_b 9.044
_cell_length_c 16.706
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1183.380
_exptl_crystal_density_diffrn      2.478
_symmetry_space_group_name_H-M 'P 3 1 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,-y,1/2+z'
  '-y,x-y,z'
  'y,x,1/2+z'
  '-x+y,-x,z'
  '-x,-x+y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K(1)   0.33333   0.66667   0.32379   1.00000   0.04360
Fe(1)   0.00000   0.00000   0.50015   0.84300   0.00880
Al(1)   0.00000   0.00000   0.50015   0.15700   0.00880
Fe(2)   0.66667   0.33333   0.30388   0.88600   0.00710
Al(2)   0.66667   0.33333   0.30388   0.11400   0.00710
Fe(3)   0.66667   0.33333   0.58153   0.93300   0.00850
Al(3)   0.66667   0.33333   0.58153   0.06700   0.00850
P(1)   0.38400   0.27486   0.44078   1.00000   0.01050
O(1)   0.45570   0.24810   0.51730   1.00000   0.01600
O(2)   0.19230   0.15600   0.43850   1.00000   0.01910
O(3)   0.41820   0.46340   0.43940   1.00000   0.02030
O(4)   0.45900   0.24970   0.36590   1.00000   0.01990
P(2)   0.44168   0.47529   0.66906   1.00000   0.01320
O(5)   0.47210   0.59790   0.73620   1.00000   0.01570
O(6)   0.28330   0.29570   0.68560   1.00000   0.02520
O(7)   0.59750   0.46240   0.65580   1.00000   0.01770
O(8)   0.39070   0.53340   0.59280   0.33300   0.02940
O-H(8)   0.39070   0.53340   0.59280   0.66700   0.02940
Ow(1)   0.01910   0.18310   0.57760   1.00000   0.01870
Ow(2)   0.11330   0.30580   0.30050   1.00000   0.03490
H(1)   0.08600   0.23600   0.61300   1.00000   0.05000
H(2)  -0.05600   0.20500   0.56600   1.00000   0.05000
H(3)   0.13230   0.25840   0.34830   1.00000   0.05000
H(4)   0.02600   0.30700   0.28900   1.00000   0.05000
H(5)   0.37020   0.46860   0.48750   1.00000   0.05000
H(6)   0.27580   0.24790   0.72610   1.00000   0.05000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K(1) 0.04430 0.04430 0.04230 0.02210 0.00000 0.00000
Fe(1) 0.00870 0.00870 0.00880 0.00440 0.00000 0.00000
Al(1) 0.00870 0.00870 0.00880 0.00440 0.00000 0.00000
Fe(2) 0.00860 0.00860 0.00390 0.00430 0.00000 0.00000
Al(2) 0.00860 0.00860 0.00390 0.00430 0.00000 0.00000
Fe(3) 0.00920 0.00920 0.00700 0.00460 0.00000 0.00000
Al(3) 0.00920 0.00920 0.00700 0.00460 0.00000 0.00000
P(1) 0.01030 0.01150 0.00890 0.00490 0.00160 0.00080
O(1) 0.01100 0.02200 0.01600 0.00890 -0.00020 -0.00100
O(2) 0.01130 0.03000 0.01320 0.00800 0.00000 0.00700
O(3) 0.03200 0.01530 0.01710 0.01500 -0.00600 -0.00200
O(4) 0.01700 0.02200 0.01400 0.00400 0.00610 -0.00100
P(2) 0.01550 0.01590 0.01140 0.01030 0.00000 -0.00170
O(5) 0.01600 0.01900 0.01200 0.00800 0.00450 -0.00350
O(6) 0.02000 0.02600 0.02300 0.00730 0.00000 -0.00100
O(7) 0.02100 0.01800 0.01700 0.01300 0.00260 -0.00420
O(8) 0.04800 0.04000 0.01280 0.03200 -0.00380 -0.00070
O-H(8) 0.04800 0.04000 0.01280 0.03200 -0.00380 -0.00070
Ow(1) 0.01800 0.02000 0.02100 0.01160 -0.00920 -0.01260
Ow(2) 0.02400 0.05400 0.03300 0.02400 0.00590 0.01900