data_global
_chemical_name_mineral 'Wavellite'
loop_
_publ_author_name
'Capitelli F'
'Della Ventura G'
'Bellatreccia F'
'Sodo A'
'Saviano M'
'Ghiara M R'
'Rossi M'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 78 
_journal_year 2014
_journal_page_first 1057
_journal_page_last 1070
_publ_section_title
;
 Crystal-chemical study of wavellite from Zbirov, Czech Republic
;
_database_code_amcsd 0020531
_chemical_compound_source 'Zbirov, Bohemia, Czech Republic'
_chemical_formula_sum 'Al3 P2 O15.57 F.53 H12.67'
_cell_length_a 9.6422
_cell_length_b 17.4146
_cell_length_c 7.0094
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1176.984
_exptl_crystal_density_diffrn      2.341
_symmetry_space_group_name_H-M 'P c m n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,1/2-z'
  '-x,-y,-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
Al1   0.22502   0.25000   0.11911   1.00000   0.00974
Al2   0.75616   0.01635   0.14187   1.00000   0.00775
P1   0.06085   0.09214   0.10391   1.00000   0.00734
O1   0.90402   0.08397   0.06528   1.00000   0.01010
O2   0.09039   0.17630   0.15711   1.00000   0.01600
O3   0.10073   0.04106   0.27381   1.00000   0.01200
O4   0.35920   0.07188   0.42091   1.00000   0.01070
O5   0.28790   0.25000   0.36300   0.47000   0.02520
F5   0.28790   0.25000   0.36300   0.53000   0.02520
O6   0.82065   0.01802   0.39536   1.00000   0.01090
O7   0.37150   0.17066   0.08390   1.00000   0.02680
O8   0.65041   0.11101   0.19903   1.00000   0.01460
Wat9   0.80920   0.25000   0.23200   0.54000   0.05200
Wat10   0.78130   0.25000   0.11000   0.56000   0.05800
H5   0.38500   0.25000   0.34000   0.47000   0.12800
H6   0.91580   0.02870   0.39000   1.00000   0.04600
H71   0.38300   0.13900   0.19300   1.00000   0.15000
H72   0.36800   0.15300  -0.04300   1.00000   0.11000
H81   0.63000   0.10710   0.32960   1.00000   0.04800
H82   0.70500   0.15500   0.18000   1.00000   0.10700
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
Al1 0.01120 0.00980 0.00820 0.00000 -0.00080 0.00000
Al2 0.00820 0.00940 0.00570 0.00003 0.00032 0.00030
P1 0.00720 0.00770 0.00710 -0.00039 -0.00006 -0.00049
O1 0.00790 0.01300 0.00930 -0.00110 -0.00080 0.00210
O2 0.01620 0.01090 0.02090 -0.00360 0.00540 -0.00540
O3 0.01020 0.01690 0.00890 0.00220 -0.00050 0.00330
O4 0.01260 0.01020 0.00920 -0.00180 -0.00160 0.00070
O5 0.02560 0.03940 0.01060 0.00000 -0.00470 0.00000
F5 0.02560 0.03940 0.01060 0.00000 -0.00470 0.00000
O6 0.00840 0.01740 0.00680 -0.00090 0.00040 0.00040
O7 0.02100 0.02600 0.03330 0.00540 -0.00420 -0.00570
O8 0.01620 0.01480 0.01280 0.00360 0.00230 0.00140
Wat9 0.04200 0.03600 0.07800 0.00000 0.00600 0.00000
Wat10 0.06700 0.02800 0.07800 0.00000 0.02200 0.00000