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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004679.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_9004679
loop_
_publ_author_name
'Raudsepp, M.'
'Pani, E.'
_publ_section_title
;
 The crystal structure of cobaltarthurite, CoFe2(AsO4)2(OH)2.4H2O:
 A Rietveld refinement
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              733
_journal_page_last               737
_journal_paper_doi               10.2113/gscanmin.40.2.733
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum
'As1.98 Ca0.02 Co0.59 Cu0.02 Fe2 H2 Mg0.27 Mn0.08 Ni0.02 O14 P0.01 S0.01'
_chemical_name_mineral           Cobaltarthurite
_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                 94.277
_cell_angle_gamma                90
_cell_length_a                   10.2694
_cell_length_b                   9.6790
_cell_length_c                   5.5723
_cell_volume                     552.330
_exptl_crystal_density_diffrn    3.221
_cod_original_formula_sum
'(Co.59 Mg.27 Mn.08 Ni.02 Cu.02 Ca.02) Fe2 (As1.98 P.01 S.01) O14 H2'
_cod_database_code               9004679
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_occupancy
_atom_site_U_iso_or_equiv
CoM(2) 0.00000 0.00000 0.00000 0.59000 0.00912
MgM(2) 0.00000 0.00000 0.00000 0.27000 0.00912
MnM(2) 0.00000 0.00000 0.00000 0.08000 0.00912
NiM(2) 0.00000 0.00000 0.00000 0.02000 0.00912
CuM(2) 0.00000 0.00000 0.00000 0.02000 0.00912
CaM(2) 0.00000 0.00000 0.00000 0.02000 0.00912
FeM(1) 0.45540 0.13570 0.34050 1.00000 0.00431
AsT 0.29680 0.42930 0.32790 0.99000 0.00443
PT 0.29680 0.42930 0.32790 0.00500 0.00443
ST 0.29680 0.42930 0.32790 0.00500 0.00443
O(1) 0.39700 0.48800 0.11800 1.00000 0.00747
O(2) 0.36000 0.49100 0.59400 1.00000 0.00798
O(3) 0.14800 0.49400 0.24000 1.00000 0.01102
O(4) 0.30300 0.25300 0.32300 1.00000 0.00836
O-H 0.54000 0.22800 0.08000 1.00000 0.00773
OW(1) 0.12600 0.90900 0.29600 1.00000 0.01697
OW(2) 0.05000 0.19000 0.15000 1.00000 0.01849