#------------------------------------------------------------------------------
#$Date: 2021-10-18 07:58:38 +0300 (Mon, 18 Oct 2021) $
#$Revision: 269986 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564962.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_1564962
loop_
_publ_author_name
'Hongu, H.'
'Yoshiasa, A.'
'Kitahara, G.'
'Miyano, Y.'
'Han, K.'
'Momma, K.'
'Miyawaki, R.'
'Tokuda, M.'
'Sugiyama, K.'
_publ_section_title
;
 Crystal structure refinement and crystal chemistry of parasymplesite and
 vivianite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.2465/jmps.200904
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum            'Fe2.91 H16 Mg0.03 Mn0.18 O16 P2'
_chemical_name_common            '(Fe0.93Mn0.06Mg0.01)3(PO4)2 8H2O'
_chemical_name_mineral           vivianite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 104.692(2)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   10.1518(6)
_cell_length_b                   13.4327(7)
_cell_length_c                   4.7005(3)
_cell_volume                     620.03(6)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            vivianite.cif
_cod_data_source_block           vivianite
_cod_original_cell_volume        620.030494
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Fe2.91 Mn0.18 Mg0.03 P2 O16 H16'
_cod_database_code               1564962
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x,y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,-y+1/2,-z
7 -x+1/2,y+1/2,-z
8 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
P 1.0 0.31495(8) 0.000000 0.37496(19) Uani 0.0110(3) P
Fe1 1.0 0.000000 0.000000 0.000000 Uani 0.0153(3) Fe
Fe2 1.0 0.000000 0.38947(4) 0.000000 Uani 0.0142(2) Fe
O1 1.0 0.1606(2) 0.000000 0.3620(6) Uani 0.0174(6) O
O2 1.0 0.3923(2) 0.000000 0.7011(5) Uani 0.0140(5) O
O3 1.0 0.34750(18) 0.09540(13) 0.2232(4) Uani 0.0157(4) O
O4 1.0 0.0988(2) 0.11727(14) 0.7989(5) Uani 0.0224(5) O
O5 1.0 0.3971(2) 0.22408(14) 0.7156(5) Uani 0.0274(5) O
H51 1.0 0.3668 0.1931 0.5302 Uiso 0.041000 H
H52 1.0 0.4492 0.2753 0.7453 Uiso 0.041000 H
H41 1.0 0.1749 0.1303 0.9073 Uiso 0.034000 H
H42 1.0 0.1162 0.0765 0.6593 Uiso 0.034000 H
