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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001783.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001783
_chemical_name_systematic          'Triiron bis(phosphate(V)) octahydrate'
_chemical_name_mineral             'Metavivianite'
_chemical_compound_source          'from Kamysch-Burun, USSR'
_chemical_formula_structural       'Fe3 (P O4)2 (H2 O)8'
_chemical_formula_sum            'Fe3 H16 O16 P2'
_[local]_cod_chemical_formula_sum_orig 'H16 Fe3 O16 P2'
_publ_section_title
;
Etude structurale de la sequence d'oxydation de la vivianite Fe3 (P
O4)2 (H2 O)8
;
loop_
_publ_author_name
  'Dormann, J'
  'Gasperin, M'
  'Poullen, J F'
_journal_name_full                 'Bulletin de Mineralogie (101,1978-)'
_journal_coden_ASTM                BULMD9
_journal_volume                    105
_journal_year                      1982
_journal_page_first                147
_journal_page_last                 160
_cell_length_a                     7.84(1)
_cell_length_b                     9.11(1)
_cell_length_c                     4.67(1)
_cell_angle_alpha                  95.04(1)
_cell_angle_beta                   96.94(1)
_cell_angle_gamma                  107.72(1)
_cell_volume                       312.6
_cell_formula_units_Z              1
_exptl_crystal_density_meas        2.69
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe2+   2.000
  P5+    5.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Fe1   Fe2+   1 a 0. 0. 0. 1.  0 d
  Fe2   Fe2+   2 i 0.3708(5) 0.5921(4) 0.4908(7) 1.  0 d
  P1    P5+    2 i 0.6906(8) 0.6717(7) 0.0456(12) 1.  0 d
  O1    O2-    2 i 0.2449(24) 0.4449(21) 0.1257(39) 1.  0 d
  O2    O2-    2 i 0.4521(25) 0.2831(19) 0.1439(36) 1.  0 d
  O3    O2-    2 i 0.8490(25) 0.8192(21) 0.1651(39) 1.  0 d
  O4    O2-    2 i 0.9169(27) 0.1356(23) 0.2658(43) 1.  2 d
  O5    O2-    2 i 0.3736(27) 0.7891(23) 0.2952(42) 1.  2 d
  O6    O2-    2 i 0.2094(23) 0.0039(20) 0.2992(37) 1.  2 d
  O7    O2-    2 i 0.6135(21) 0.6050(18) 0.3098(34) 1.  0 d
  O8    O2-    2 i 0.8525(27) 0.4076(23) 0.3337(43) 1.  2 d
  H1    H1+    2 i -1. -1. -1. 8.  0 dum
_refine_ls_R_factor_all            0.133
_cod_database_code 1001783