data_9000988
_chemical_name 'FeFe2(PO3OH)4(H2O)4'
loop_
_publ_author_name
'Vencato I'
'Mascarenhas Y P'
'Mattievich E'
_journal_name_full "American Mineralogist"
_journal_volume 71
_journal_year 1986
_journal_page_first 222
_journal_page_last 226
_publ_section_title
;
 The crystal structure of FeFe2(PO3OH)4(H2O)4: a new synthetic
 compound of mineralogic interest
;
_chemical_formula_sum 'Fe3 P4 O20 H12'
_cell_length_a 5.152
_cell_length_b 16.629
_cell_length_c 8.749
_cell_angle_alpha 90
_cell_angle_beta 90.8
_cell_angle_gamma 90
_cell_volume 749.477
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+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_Uiso_or_equiv
Fe1   0.50000   0.50000   0.50000   0.01279
Fe2   0.25390   0.20290   0.36830   0.00950
P1   0.74540   0.30600   0.49380   0.00747
P2   0.76450   0.07940   0.30540   0.01026
O1   0.47680   0.29880   0.42100   0.01267
O2   0.76400   0.26480   0.64930   0.01646
O3   0.78720   0.40080   0.51560   0.01140
O4   0.95790   0.27720   0.38720   0.01267
O5   0.04100   0.10610   0.34170   0.01646
O6   0.56300   0.13810   0.35590   0.02026
O7   0.73370   0.05730   0.13620   0.01646
O8   0.70900  -0.00060   0.39860   0.03293
OW1   0.31000   0.44320   0.30590   0.02406
OW2   0.23700   0.17690   0.60100   0.02026
H1W1   0.36410   0.39330   0.35360   0.02406
H2W1   0.12710   0.43810   0.29230   0.02406
H1W2   0.06120   0.20010   0.64420   0.02026
H2W2   0.37620   0.19480   0.68520   0.02026
H1   0.87380   0.40890   0.61770   0.01140
H2   0.64150   0.00190   0.49650   0.03293