#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014385.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_9014385
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
_publ_section_title
;
 The role of hydrogen in tellurites: crystal structure refinements of juabite,
 poughite and rodalquilarite
;
_journal_name_full               'Journal of Geosciences'
_journal_page_first              235
_journal_page_last               247
_journal_volume                  56
_journal_year                    2011
_chemical_compound_source
'Gold Chain mine, Tintic district, Juab County, Utah, USA'
_chemical_formula_sum            'As4 Ca Cu10 H10 O34 Te4'
_chemical_name_mineral           Juabite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.668
_cell_angle_beta                 92.490
_cell_angle_gamma                70.434
_cell_length_a                   8.9925
_cell_length_b                   10.1291
_cell_length_c                   8.9971
_cell_volume                     752.989
_database_code_amcsd             0018499
_exptl_crystal_density_diffrn    4.498
_cod_original_formula_sum        'Ca Cu10 Te4 As4 O34 H10'
_cod_database_code               9014385
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
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
Ca 0.02750 0.01120 0.00960 -0.00150 -0.00060 0.00210
Cu1 0.00820 0.01780 0.00670 -0.00500 -0.00123 0.00412
Cu2 0.00710 0.01520 0.00860 -0.00560 -0.00175 0.00440
Cu3 0.01240 0.01140 0.01350 -0.00110 0.00110 0.00440
Cu4 0.00770 0.02170 0.00720 -0.00730 -0.00098 0.00490
Cu5 0.00850 0.02420 0.00730 -0.00820 -0.00112 0.00390
Te1 0.01015 0.01328 0.00919 -0.00540 0.00061 0.00333
Te2 0.01358 0.02100 0.01315 -0.00748 0.00011 0.00520
As1 0.00636 0.01300 0.00751 -0.00388 -0.00038 0.00318
As2 0.00623 0.01020 0.00642 -0.00332 -0.00031 0.00284
O1 0.00980 0.03250 0.01040 -0.01040 -0.00280 0.00760
O2 0.01230 0.03600 0.00660 -0.01200 -0.00020 0.00500
O3 0.01090 0.01920 0.01200 -0.00800 0.00020 0.00260
O4 0.01040 0.03140 0.00970 -0.01140 -0.00310 0.00880
O5 0.00970 0.03150 0.00870 -0.00910 -0.00180 0.00900
O6 0.00770 0.02640 0.00640 -0.00590 -0.00090 0.00450
O7 0.01190 0.02830 0.00720 -0.01040 -0.00280 0.00770
O8 0.01360 0.01450 0.01490 -0.00280 -0.00170 0.00430
O9 0.00610 0.01550 0.01220 -0.00240 0.00020 0.00540
O10 0.00950 0.02040 0.01000 -0.00440 -0.00070 0.00820
O11 0.01880 0.01110 0.01510 -0.00600 -0.00010 0.00470
O12 0.02010 0.02800 0.03200 0.00030 0.00170 -0.00510
O13 0.01340 0.01340 0.03400 -0.00230 0.00100 0.00520
O14 0.00830 0.02870 0.00820 -0.00880 -0.00150 0.00340
OW15 0.04500 0.02800 0.04900 -0.01700 -0.01000 0.00500
OW16 0.04800 0.02400 0.06700 -0.01000 -0.00300 0.00000
O17 0.02550 0.01480 0.01730 -0.00950 -0.00300 0.00540
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.50000 0.50000 0.00000 0.01740
Cu1 0.80847 0.79847 0.00221 0.01053
Cu2 0.29631 0.84151 0.51172 0.00956
Cu3 0.39218 0.50715 0.62469 0.01284
Cu4 0.68366 0.84877 0.62919 0.01128
Cu5 -0.07412 0.79869 0.39124 0.01257
Te1 0.45602 0.83827 0.84848 0.01031
Te2 0.12971 0.83488 0.17031 0.01521
As1 0.06582 0.77050 0.72526 0.00865
As2 0.57354 0.78999 0.27256 0.00731
O1 0.93600 0.79640 0.17720 0.01630
O2 0.99550 0.81380 0.90480 0.01730
O3 0.18350 0.86630 0.70930 0.01340
O4 0.12080 0.83880 0.38480 0.01540
O5 0.67150 0.83490 0.83690 0.01530
O6 0.90790 0.82160 0.61260 0.01330
O7 0.46970 0.84850 0.63920 0.01430
O8 0.39070 0.59730 0.45210 0.01470
H8 0.31600 0.57800 0.39400 0.05000
O9 0.38790 0.88930 0.34020 0.01120
O10 0.60560 0.84440 0.11730 0.01260
O11 0.59850 0.61380 0.22610 0.01450
O12 0.26420 0.65260 0.10420 0.03060
O13 0.16270 0.59430 0.66380 0.02070
O14 0.70410 0.81830 0.40810 0.01460
OW15 0.03940 0.55280 0.35410 0.04050
H15a -0.03500 0.51300 0.33500 0.05000
H15b 0.08800 0.54400 0.43900 0.05000
OW16 0.86440 0.55900 0.94180 0.04890
H16a 0.78600 0.53300 0.96500 0.05000
H16b 0.88500 0.53700 0.84100 0.05000
O17 0.48730 0.64640 0.82540 0.01820
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018499