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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011801.cif $
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#
# 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_9011801
loop_
_publ_author_name
'Hughes, J. M.'
'Bloodaxe, E. S.'
'Kobel, K. D.'
'Drexler, J. W.'
_publ_section_title
;
 The atomic arrangement of ojuelaite, ZnFe(3+)2(AsO4)2(OH)2*4H2O
 Locality: Ojuela mine, Mapimi, Mexico
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              519
_journal_page_last               521
_journal_volume                  60
_journal_year                    1996
_chemical_formula_sum            'As2 Fe2 H10 O14 Zn'
_chemical_name_mineral           Ojuelaite
_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                 94.36
_cell_angle_gamma                90
_cell_length_a                   10.237
_cell_length_b                   9.662
_cell_length_c                   5.562
_cell_volume                     548.545
_exptl_crystal_density_diffrn    3.396
_[local]_cod_chemical_formula_sum_orig 'Zn Fe2 As2 O14 H10'
_cod_database_code               9011801
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn 0.00000 0.00000 0.00000 0.00912
Fe3+ 0.45554 0.13639 0.33940 0.00431
As 0.29680 0.42866 0.32682 0.00438
O1 0.39880 0.48600 0.11670 0.00747
O2 0.35610 0.49000 0.59890 0.00798
O3 0.14830 0.49260 0.25960 0.01102
O4 0.29620 0.25450 0.31860 0.00836
O-H 0.54140 0.23230 0.07820 0.00773
Wat1 0.12990 -0.09370 0.29160 0.01697
Wat2 0.04560 0.19300 0.12770 0.01849