#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
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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_9011508
loop_
_publ_author_name
'Adiwidjaja, G.'
'Friese, K.'
'Klaska, K. H.'
'Schluter, J.'
_publ_section_title
;
 The crystal structure of christelite Zn3Cu2(SO4)2(OH)6*4(H2O)
 Locality: San Francisco mine, Sierra Gorda, northeast of Antofagasta, Chile
 Note: anisoU's from ICSD
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              518
_journal_page_last               521
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'Cu2 H14 O18 S2 Zn3'
_chemical_name_mineral           Christelite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.32
_cell_angle_beta                 90.06
_cell_angle_gamma                90.27
_cell_length_a                   5.4143
_cell_length_b                   6.336
_cell_length_c                   10.470
_cell_volume                     358.149
_[local]_cod_data_source_file    10047.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Zn3 Cu2 S2 O18 H14'
loop_
_symmetry_equiv_pos_as_xyz
x,y,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
Zn1 0.00000 0.00000 0.00000 0.01450
Zn2 0.51228 0.24973 0.49511 0.01270
Cu1 0.00000 0.00000 0.50000 0.01100
Cu2 0.00000 0.50000 0.50000 0.01160
S 0.77710 0.70400 0.22146 0.01260
O1 0.79470 0.72890 0.36370 0.01410
O2 0.52060 0.65510 0.18540 0.02750
O3 0.93700 0.52940 0.17290 0.02460
O4 0.85900 0.90340 0.17220 0.02690
O5 0.68070 0.00260 0.58890 0.01140
O6 0.68290 0.51530 0.58720 0.01250
O7 0.13810 0.76410 0.58880 0.01270
O8 0.72460 0.22670 0.01600 0.01720
O9 0.24690 0.18900 0.11790 0.02420
H1 0.24200 0.69000 -0.05600 0.05000
H2 0.34400 0.73100 0.05200 0.05000
H3 0.21700 0.31200 0.14600 0.05000
H4 0.41000 0.19500 0.09800 0.05000
H5 0.12300 0.77200 0.66600 0.05000
H6 0.68700 0.00600 0.67700 0.05000
H7 0.69700 0.51700 0.68000 0.05000
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
Zn1 0.01400 0.01200 0.01000 -0.00100 0.00100 0.00100
Zn2 0.00900 0.00800 0.02100 -0.00100 0.00000 0.00200
Cu1 0.01100 0.01100 0.01900 0.00000 0.00100 0.00200
Cu2 0.01000 0.01200 0.02100 -0.00100 0.00000 0.00200
S 0.01500 0.01400 0.01100 -0.00100 0.00100 0.00200
O1 0.01500 0.01600 0.01200 -0.00100 0.00000 0.00200
O2 0.01800 0.04800 0.01800 -0.00600 -0.00500 0.00800
O3 0.02800 0.02100 0.02500 0.00500 0.00400 -0.00600
O4 0.04600 0.01900 0.01800 -0.00500 0.01200 0.00700
O5 0.01100 0.01200 0.01200 -0.00100 0.00000 0.00000
O6 0.01100 0.01100 0.01600 0.00000 -0.00200 0.00300
O7 0.01200 0.01200 0.01400 -0.00100 0.00000 0.00100
O8 0.02000 0.01800 0.01400 0.00100 -0.00200 0.00000
O9 0.02200 0.02400 0.02600 -0.00500 0.00100 -0.00700