data_global
_chemical_name_mineral 'Vivianite'
loop_
_publ_author_name
'Fejdi P'
'Poullen J F'
'Gasperin M'
_journal_name_full 'Bulletin de Mineralogie'
_journal_volume 103 
_journal_year 1980
_journal_page_first 135
_journal_page_last 138
_publ_section_title
;
 Affinement de la structure de la vivianite Fe3(PO4)2*8H2O
;
_database_code_amcsd 0012069
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe3 P2 O16 H16'
_cell_length_a 10.086
_cell_length_b 13.441
_cell_length_c 4.703
_cell_angle_alpha 90
_cell_angle_beta 104.27
_cell_angle_gamma 90
_cell_volume 617.894
_exptl_crystal_density_diffrn      2.696
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1   0.00000   0.00000   0.00000   0.00887
Fe2   0.00000   0.38980   0.00000   0.00887
P   0.31390   0.00000   0.37510   0.01013
O1   0.15790   0.00000   0.36320   0.01140
O2   0.39060   0.00000   0.69810   0.01013
O3   0.34490   0.09540   0.22240   0.01140
Wat1   0.10190   0.11720   0.79940   0.01520
Wat2   0.39620   0.22460   0.71140   0.01900
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 0.00532 0.01373 0.00916 0.00000 0.00113 0.00000
Fe2 0.00726 0.01098 0.00937 0.00000 0.00316 0.00000
P 0.00726 0.01373 0.00979 0.00000 0.00271 0.00000
O1 0.00581 0.02014 0.01042 0.00000 0.00226 0.00000
O2 0.00968 0.01281 0.00884 0.00000 0.00045 0.00000
O3 0.00968 0.01098 0.01305 0.00000 0.00474 0.00155
Wat1 0.01162 0.01739 0.01631 -0.00067 0.00429 0.00031
Wat2 0.02178 0.01830 0.01684 0.00333 0.00406 0.00372