#------------------------------------------------------------------------------
#$Date: 2021-10-18 07:57:50 +0300 (Mon, 18 Oct 2021) $
#$Revision: 269985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564961.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_1564961
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            'As2 Fe3 H16 O16'
_chemical_name_common            'Fe3(AsO4)2 8H2O'
_chemical_name_mineral           parasymplesite
_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                 104.816(2)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   10.3519(10)
_cell_length_b                   13.6009(13)
_cell_length_c                   4.7998(4)
_cell_volume                     653.32(10)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            parasymplesite.cif
_cod_data_source_block           parasymplesite
_cod_original_cell_volume        653.319961
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Fe3 As2 O16 H16'
_cod_database_code               1564961
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
As 1.0 0.31688(4) 0.000000 0.36866(9) Uani 0.0121(2) As
Fe1 1.0 0.000000 0.000000 0.000000 Uani 0.0140(3) Fe
Fe2 1.0 0.000000 0.38460(5) 0.000000 Uani 0.0135(2) Fe
O1 1.0 0.1515(3) 0.000000 0.3697(7) Uani 0.0163(7) O
O2 1.0 0.4050(3) 0.000000 0.7140(7) Uani 0.0169(7) O
O3 1.0 0.3437(2) 0.10559(17) 0.2039(5) Uani 0.0170(5) O
O4 1.0 0.1003(3) 0.11546(18) 0.8008(5) Uani 0.0195(5) O
O5 1.0 0.3986(3) 0.2273(2) 0.7093(6) Uani 0.0254(6) O
H51 1.0 0.3815 0.2029 0.5448 Uiso 0.038 H
H52 1.0 0.4486 0.2740 0.7209 Uiso 0.038 H
H41 1.0 0.1855 0.1268 0.9176 Uiso 0.029 H
H42 1.0 0.1588 0.1071 0.6683 Uiso 0.029 H
