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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011508.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_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)
 Note: anisoU's from ICSD
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              518
_journal_page_last               521
_journal_paper_doi               10.1524/zkri.1996.211.8.518
_journal_volume                  211
_journal_year                    1996
_chemical_compound_source
'San Francisco mine, Sierra Gorda, northeast of Antofagasta, Chile'
_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_formula_units_Z            1
_cell_volume                     358.149
_database_code_amcsd             0011065
_exptl_crystal_density_diffrn    3.197
_cod_original_formula_sum        'Zn3 Cu2 S2 O18 H14'
_cod_database_code               9011508
loop_
_space_group_symop_operation_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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011065
