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#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001782.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_1001782
loop_
_publ_author_name
'Fejdi, P.'
'Poullen, J. F.'
'Gasperin, M.'
_publ_section_title
;
 Affinement de la structure de la vivianite Fe3(PO4)2*8H2O
 Locality: synthetic
;
_journal_name_full               'Bulletin de Mineralogie'
_journal_page_first              135
_journal_page_last               138
_journal_volume                  103
_journal_year                    1980
_chemical_compound_source        'from Huanuni tin mine, Bolivia'
_chemical_formula_structural     'Fe3 (P O4)2 (H2 O)8'
_chemical_formula_sum            'Fe3 H16 O16 P2'
_chemical_name_mineral           Vivianite
_chemical_name_systematic        'Triiron bis(phosphate(V)) octahydrate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.27(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.086(3)
_cell_length_b                   13.441(4)
_cell_length_c                   4.703(2)
_cell_volume                     617.9
_exptl_crystal_density_meas      2.69
_refine_ls_R_factor_all          0.041
_cod_original_formula_sum        'H16 Fe3 O16 P2'
_cod_database_code               1001782
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
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+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 4 g 0. 0.3898 0. 1. 0 d
P1 P5+ 4 i 0.3139(1) 0. 0.3751(1) 1. 0 d
O1 O2- 4 i 0.1579(1) 0. 0.3632(4) 1. 0 d
O2 O2- 4 i 0.3906(1) 0. 0.6981(4) 1. 0 d
O3 O2- 8 j 0.3449(1) 0.0954(1) 0.2224(3) 1. 0 d
O4 O2- 8 j 0.1019(1) 0.1172(1) 0.7994(3) 1. 2 d
O5 O2- 8 j 0.3962(1) 0.2246(1) 0.7114(4) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
_database_code_amcsd 0012069
