data_global
_chemical_name_mineral 'Vivianite'
loop_
_publ_author_name
'Bartl H'
_journal_name_full 'Zeitschrift fur Analytische Chemie'
_journal_volume 333 
_journal_year 1989
_journal_page_first 401
_journal_page_last 403
_publ_section_title
;
 Water of crystallization and its hydrogen-bonded crosslinking in vivianite
 Fe3(PO4)2*8H2O; a neutron diffraction investigation
;
_database_code_amcsd 0015722
_chemical_formula_sum 'Fe3 P2 O16 H16'
_cell_length_a 10.021
_cell_length_b 13.441
_cell_length_c 4.721
_cell_angle_alpha 90
_cell_angle_beta 102.84
_cell_angle_gamma 90
_cell_volume 619.982
_exptl_crystal_density_diffrn      2.687
_symmetry_space_group_name_H-M 'I 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1   0.00000   0.00000   0.00000
Fe2   0.50000   0.11020   0.50000
P   0.31430   0.00000   0.94020
O1   0.15780   0.00000   0.79470
O2   0.39100   0.00000   0.69270
O3   0.34490   0.09550   0.12160
Ow4   0.10140   0.88300   0.30210
Ow5   0.39520   0.77550   0.68290
H41   0.31070   0.37130   0.25030
H42   0.37280   0.41580   0.00750
H51   0.86910   0.30120   0.35030
H52   0.95180   0.21820   0.24250
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
Fe1 0.01320 0.02620 0.03660 0.00000 0.00090 0.00000
Fe2 0.01660 0.02370 0.03270 0.00000 -0.00350 0.00000
P 0.01120 0.02570 0.02840 0.00000 -0.00820 0.00000
O1 0.01060 0.03180 0.03590 0.00000 -0.00750 0.00000
O2 0.01900 0.02660 0.03210 0.00000 -0.00050 0.00000
O3 0.01750 0.02560 0.03350 -0.00060 -0.00560 -0.00220
Ow4 0.02040 0.03080 0.03660 0.00050 -0.00260 -0.00220
Ow5 0.02860 0.02960 0.04300 -0.00260 -0.00100 0.00380
H41 0.02940 0.05280 0.06560 -0.00850 0.00820 -0.00500
H42 0.03470 0.05580 0.03380 -0.00430 -0.00940 0.00350
H51 0.04730 0.06630 0.04510 -0.00060 0.01060 -0.00220
H52 0.06170 0.03620 0.06360 0.01840 0.00110 0.00680