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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/1/00/17/1001783.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
loop_
_publ_author_name
'Dormann, J.'
'Gasperin, M.'
'Poullen, J. F.'
_publ_section_title
'Etude structurale de la sequence d'oxydation de la vivianite Fe3(PO4)2*8(H2O)'
_journal_name_full               'Bulletin de Mineralogie'
_journal_page_first              147
_journal_page_last               160
_journal_volume                  105
_journal_year                    1982
_chemical_compound_source        'from Kamysch-Burun, USSR'
_chemical_formula_structural     'Fe3 (P O4)2 (H2 O)8'
_chemical_formula_sum            'Fe3 H16 O16 P2'
_chemical_name_mineral           Metavivianite
_chemical_name_systematic        'Triiron bis(phosphate(V)) octahydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.04(1)
_cell_angle_beta                 96.94(1)
_cell_angle_gamma                107.72(1)
_cell_formula_units_Z            1
_cell_length_a                   7.84(1)
_cell_length_b                   9.11(1)
_cell_length_c                   4.67(1)
_cell_volume                     312.6
_exptl_crystal_density_meas      2.69
_refine_ls_R_factor_all          0.133
_cod_original_formula_sum        'H16 Fe3 O16 P2'
_cod_database_code               1001783
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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+ 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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
_database_code_amcsd 0012078
