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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007550.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_9007550
loop_
_publ_author_name
'Sabelli, C.'
'Zanazzi, P. F.'
_publ_section_title
;
 The crystal structure of devillite
 Locality: Herrengrund, Hungary
 Note: z-coordinate of Cu7 altered to match reported bond lengths
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1182
_journal_page_last               1189
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'Ca Cu4 H12 O17 S2'
_chemical_name_mineral           Devilline
_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                 102.73
_cell_angle_gamma                90
_cell_length_a                   20.870
_cell_length_b                   6.135
_cell_length_c                   22.191
_cell_volume                     2771.438
_exptl_crystal_density_diffrn    3.080
_[local]_cod_chemical_formula_sum_orig 'Ca Cu4 S2 O17 H12'
_cod_original_cell_volume        2771.439
_cod_database_code               9007550
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
Ca1 0.00710 0.33140 0.15020 0.01494
Ca2 0.51050 0.66700 0.15060 0.01722
Cu1 0.24690 0.49840 0.00020 0.02406
Cu2 0.25420 0.00180 0.00240 0.02432
Cu3 0.25600 0.75780 0.12420 0.02419
Cu4 0.25910 0.25460 0.12580 0.02596
Cu5 0.25000 0.51990 0.25150 0.02115
Cu6 0.25000 0.02110 0.24820 0.02280
Cu7 0.24360 0.25380 0.37410 0.02596
Cu8 0.24580 0.75920 0.37360 0.02609
S1 0.10600 0.06100 0.05330 0.01583
S2 0.09570 0.03020 0.28540 0.01482
S3 0.40310 0.46170 0.21250 0.01608
S4 0.39470 0.43650 0.44630 0.01608
O1 0.08340 0.34300 0.49090 0.01431
O2 0.05950 0.86720 0.05480 0.02672
O3 0.08960 0.21960 0.10000 0.01887
O4 0.17540 0.01450 0.06600 0.02280
O5 0.08180 0.18020 0.23230 0.02140
O6 0.05960 0.84470 0.26720 0.06041
O7 0.06810 0.11600 0.33750 0.03445
O8 0.16720 0.99680 0.30650 0.02710
O9 0.42850 0.37440 0.16240 0.02786
O10 0.33280 0.49060 0.19380 0.02457
O11 0.41260 0.29680 0.26520 0.05383
O12 0.43410 0.69250 0.22670 0.01963
O13 0.40600 0.27210 0.39930 0.04889
O14 0.32320 0.48160 0.42980 0.02356
O15 0.40590 0.17620 0.00850 0.02736
O16 0.42540 0.65170 0.44610 0.02571
O-H17 0.29230 0.74160 0.04940 0.01735
O-H18 0.29140 0.25050 0.05220 0.01406
O-H19 0.20790 0.48980 0.08730 0.01393
O-H20 0.30580 -0.00230 0.16310 0.01735
O-H21 0.21320 0.74440 0.19560 0.01102
O-H22 0.21280 0.25190 0.19590 0.02064
O-H23 0.29230 0.76670 0.30460 0.03432
O-H24 0.28890 0.24540 0.30540 0.01608
O-H25 0.19660 0.51340 0.33530 0.03420
O-H26 0.29410 0.98980 0.41450 0.04205
O-H27 0.20300 0.73210 0.44820 0.02128
O-H28 0.20200 0.25970 0.45000 0.02609
Wat29 0.07010 0.65670 0.16100 0.00963
Wat30 0.05770 0.53240 0.37730 0.03204
Wat31 0.04480 0.91120 0.45300 0.02964
Wat32 0.44030 0.59320 0.04410 0.04344
Wat33 0.45010 0.99310 0.11900 0.03369
Wat34 0.42130 0.84960 0.33730 0.00963
_journal_paper_doi 10.1107/S0567740872003929