data_global
_chemical_name_mineral 'Sigloite'
loop_
_publ_author_name
'Hawthorne F C'
_journal_name_full 'Mineralogy and Petrology'
_journal_volume 38 
_journal_year 1988
_journal_page_first 201
_journal_page_last 211
_publ_section_title
;
 Sigloite: The oxidation mechanism in [M2(PO4)2(OH)2(H21O)2] structures
;
_database_code_amcsd 0014617
_chemical_compound_source 'Siglo XX Mine, Llallagau, Bolivia'
_chemical_formula_sum 'Fe.5 Al P O9 H8.5'
_cell_length_a 5.190
_cell_length_b 10.419
_cell_length_c 7.033
_cell_angle_alpha 105.00
_cell_angle_beta 111.31
_cell_angle_gamma 70.87
_cell_volume 330.494
_exptl_crystal_density_diffrn      2.396
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,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
Fe   0.01850   0.00120  -0.00660   0.50000   0.01950
Al1   0.00000   0.50000   0.00000   1.00000 ?
Al2   0.00000   0.50000   0.50000   1.00000 ?
P   0.33110   0.66930   0.91070   1.00000 ?
O1   0.16920   0.64380   0.03570   1.00000 ?
O2   0.28830   0.57960   0.69710   1.00000 ?
O3   0.21910   0.82290   0.88420   1.00000 ?
O4   0.34640   0.36070   0.96920   1.00000 ?
O-H5   0.13740   0.50280   0.28990   1.00000 ?
O6   0.25180   0.31880   0.55460   1.00000 ?
Wat7A   0.29170   0.98430   0.29120   0.50000   0.02700
Wat7B   0.36220   0.01050   0.23880   0.50000   0.02700
O-H8A   0.23060   0.09590   0.93590   0.50000   0.02600
Wat8B   0.12770   0.10050   0.83810   0.50000   0.02600
Wat9A   0.21850   0.81200   0.48370   0.50000   0.02500
Wat9B   0.30710   0.86380   0.55380   0.50000   0.02500
H6A   0.41000   0.27600   0.53000   1.00000   0.01000
H6B   0.29400   0.32100   0.65900   1.00000   0.01000
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 0.01040 0.01740 0.00610 -0.00800 0.00270 0.00320
Al2 0.01100 0.01970 0.00570 -0.00730 0.00250 0.00370
P 0.00920 0.01560 0.00800 -0.00590 0.00280 0.00390
O1 0.01500 0.02120 0.01080 -0.01030 0.00610 0.00280
O2 0.01250 0.02400 0.00910 -0.00980 0.00370 0.00360
O3 0.02330 0.01920 0.02130 -0.00540 0.01020 0.00930
O4 0.01010 0.02380 0.00960 -0.00770 0.00300 0.00320
O-H5 0.01110 0.02490 0.00720 -0.00820 0.00320 0.00510
O6 0.01730 0.02520 0.01120 -0.00490 0.00430 0.00580