#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
#------------------------------------------------------------------------------
#
# 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_9010543
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of keyite, Cu3(Zn,Cu)4Cd2(AsO4)6(H2O)2, an oxysalt mineral
 with essential cadmium
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              623
_journal_page_last               630
_journal_volume                  34
_journal_year                    1996
_chemical_formula_sum            'As3 Cd Cu1.5 H0.02 O14 Zn2'
_chemical_name_mineral           Keyite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.11
_cell_angle_gamma                90
_cell_length_a                   11.654
_cell_length_b                   12.780
_cell_length_c                   6.840
_cell_volume                     1005.887
_[local]_cod_data_source_file    05028.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Cu1.5 Zn2 Cd As3 O14 H.02'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,-y,z
+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Cu1 0.75000 0.25000 0.25000 0.50000 ?
Cu2 0.25000 0.24020 0.00000 1.00000 ?
Zn 0.52460 0.09280 0.15830 1.00000 ?
Cd 0.75000 0.49640 0.00000 1.00000 ?
As1 0.25000 0.02770 0.00000 1.00000 ?
As2 0.50570 0.36380 0.14140 1.00000 ?
O1 0.97500 0.06500 0.14700 1.00000 0.01020
O2 0.57000 0.24600 0.18800 1.00000 0.01340
O3 0.35000 0.12200 0.09000 1.00000 0.01450
O4 0.93100 0.41900 0.04100 1.00000 0.01180
O5 0.70800 0.04500 0.18400 1.00000 0.01510
O6 0.36200 0.35000 0.06300 1.00000 0.01220
Wat 0.75000 0.26800 0.02300 1.00000 0.01200
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
Cu1 0.00760 0.01560 0.02540 0.00520 0.00240 -0.00830
Cu2 0.00480 0.00680 0.02790 0.00000 0.00000 0.00000
Zn 0.00550 0.00490 0.02340 0.00010 0.00190 -0.00120
Cd 0.00380 0.00930 0.02740 0.00000 -0.00080 0.00000
As1 0.00300 0.00640 0.02220 0.00000 0.00360 0.00000
As2 0.00340 0.00340 0.02040 -0.00030 0.00140 -0.00130