data_global
_chemical_name_mineral 'Wavellite'
loop_
_publ_author_name
'Araki T'
'Zoltai T'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 127 
_journal_year 1968
_journal_page_first 21
_journal_page_last 33
_publ_section_title
;
 The crystal structure of wavellite
;
_database_code_amcsd 0010659
_chemical_compound_source 'Montgomery County, Arkansas, USA'
_chemical_formula_sum 'Al3 P2 O16 H13'
_cell_length_a 9.621
_cell_length_b 17.3630
_cell_length_c 6.994
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1168.344
_exptl_crystal_density_diffrn      2.342
_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   0.22384   0.25000   0.12326   1.00000   0.00866
Al2   0.75605   0.01638   0.14186   1.00000   0.00470
P   0.06061   0.09221   0.10399   1.00000   0.00538
O1   0.90525   0.08349   0.06432   1.00000   0.01145
O2   0.08916   0.17642   0.15555   1.00000   0.01573
O3   0.10095   0.04183   0.27355   1.00000   0.01280
O4   0.36037   0.07246   0.42258   1.00000   0.01253
O-H1   0.27997   0.25000   0.36925   1.00000   0.00984
O-H2   0.82173   0.01851   0.39490   1.00000   0.01324
Wat1   0.37060   0.17055   0.09551   1.00000   0.02833
Wat2   0.64979   0.11144   0.19740   1.00000   0.01767
Wat31   0.81314   0.25000   0.23453   0.50000   0.07061
Wat32   0.78308   0.25000   0.11326   0.50000   0.06150
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 0.01027 0.00794 0.00783 0.00000 0.00239 0.00000
Al2 0.00413 0.00687 0.00307 -0.00017 0.00133 0.00006
P 0.00652 0.00779 0.00193 -0.00042 -0.00092 -0.00080
O1 0.01322 0.01558 0.00563 -0.00178 -0.00487 0.00320
O2 0.01515 0.01237 0.01973 -0.00449 0.00317 -0.00517
O3 0.01275 0.01863 0.00706 0.00008 0.00191 0.00098
O4 0.01679 0.01497 0.00580 -0.00085 0.00337 0.00498
O-H1 0.00985 0.00947 0.01028 0.00000 0.00348 0.00000
O-H2 0.01149 0.01512 0.01313 -0.00203 -0.00290 0.00123
Wat1 0.02054 0.03131 0.03313 0.00482 -0.00361 -0.00234
Wat2 0.02143 0.02031 0.01128 0.00626 0.00143 0.00049
Wat31 0.07784 0.03650 0.09751 0.00000 0.01053 0.00000
Wat32 0.07709 0.02245 0.08505 0.00000 0.03388 0.00000