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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009252
loop_
_publ_author_name
'Keller, P.'
'Hess, H.'
_publ_section_title
;
 Die kristallstruktur von arthurit, CuFe2[(H2O)4|(OH)2|(AsO4)2]
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              291
_journal_page_last               302
_journal_volume                  133
_journal_year                    1978
_chemical_formula_sum            'As2 Cu Fe2 H10 O14'
_chemical_name_mineral           Arthurite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.16
_cell_angle_gamma                90
_cell_length_a                   10.189
_cell_length_b                   9.649
_cell_length_c                   5.598
_cell_volume                     549.969
_database_code_amcsd             0014708
_exptl_crystal_density_diffrn    3.377
_cod_original_formula_sum        'Cu Fe2 As2 O14 H10'
_cod_database_code               9009252
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.00659 0.00963 0.01241 -0.00304 0.00317 -0.00266
Fe 0.00570 0.00545 0.00532 0.00038 0.00038 0.00000
As 0.00468 0.00633 0.00633 0.00038 0.00076 0.00013
O1 0.00709 0.00963 0.00722 -0.00228 0.00228 -0.00101
O2 0.01241 0.00697 0.00798 -0.00038 -0.00228 -0.00101
O3 0.00696 0.01723 0.01305 0.00431 0.00190 0.00329
O4 0.00823 0.00646 0.01153 0.00102 0.00013 -0.00063
OH 0.01089 0.00861 0.00963 0.00177 0.00127 0.00342
Wat1 0.01912 0.03141 0.02090 -0.00747 0.00063 -0.00342
Wat2 0.01393 0.01710 0.03939 -0.00456 0.00291 -0.01229
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.00000 0.00000 0.00000 0.00937
Fe 0.45483 0.13574 0.34185 0.00545
As 0.29597 0.42823 0.34200 0.00583
O1 0.39760 0.48590 0.12430 0.00798
O2 0.35540 0.48980 0.60820 0.00874
O3 0.14640 0.49280 0.28070 0.01229
O4 0.29460 0.25350 0.33220 0.00874
O-H 0.54110 0.23300 0.07510 0.01026
Wat1 0.13150 -0.11950 0.32680 0.02330
Wat2 0.04860 0.17610 0.15490 0.02280