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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004593.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_9004593
loop_
_publ_author_name
'Burns, P. C.'
'Clark, C. M.'
'Gault, R. A.'
_publ_section_title
;
 Juabite, CaCu10(TeO3)4(AsO4)4(OH)2(H2O)4: Crystal structure and revision
 of the chemical formula
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              809
_journal_page_last               816
_journal_volume                  38
_journal_year                    2000
_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                102.654
_cell_angle_beta                 92.432
_cell_angle_gamma                70.432
_cell_length_a                   8.9903
_cell_length_b                   10.1197
_cell_length_c                   8.9959
_cell_volume                     752.013
_exptl_crystal_density_diffrn    4.504
_[local]_cod_chemical_formula_sum_orig 'Ca Cu10 Te4 As4 O34 H10'
_cod_database_code               9004593
_amcsd_database_code             AMCSD#0005645
loop_
_symmetry_equiv_pos_as_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 0.04680 0.01880 0.00590 -0.00830 -0.00500 0.00180
Cu(1) 0.00850 0.02580 0.00290 -0.00740 -0.00320 0.00550
Cu(2) 0.00710 0.02220 0.00450 -0.00630 -0.00440 0.00650
Cu(3) 0.01240 0.02020 0.00930 -0.00250 -0.00360 0.00720
Cu(4) 0.00660 0.03230 0.00310 -0.00950 -0.00310 0.00660
Cu(5) 0.00950 0.03400 0.00600 -0.01040 -0.00510 0.00730
Te(1) 0.00990 0.02160 0.00560 -0.00810 -0.00270 0.00470
Te(2) 0.01620 0.03580 0.01080 -0.01210 -0.00370 0.00860
As(1) 0.00560 0.02200 0.00310 -0.00600 -0.00400 0.00460
As(2) 0.00610 0.01780 0.00180 -0.00460 -0.00310 0.00410
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 0.02480
Cu(1) -0.19190 0.79930 0.00210 0.01170
Cu(2) 0.29670 0.84120 -0.48830 0.01040
Cu(3) 0.39210 0.50720 -0.37550 0.01420
Cu(4) 0.68450 0.84870 -0.37080 0.01290
Cu(5) -0.07340 0.79910 0.39090 0.01540
Te(1) 0.45680 0.83790 -0.15180 0.01140
Te(2) 0.13030 0.83420 0.16980 0.01960
As(1) 0.06560 0.77060 -0.27510 0.00970
As(2) 0.57430 0.78990 -0.72740 0.00820
O(1) -0.06600 0.79800 0.17800 0.01670
O(2) -0.00300 0.81400 -0.09500 0.01750
O(3) 0.18500 0.86600 -0.29000 0.01450
O(4) 0.12100 0.84000 0.38800 0.01760
O(5) -0.32800 0.83500 -0.16300 0.01030
O(6) -0.09100 0.82000 -0.38800 0.01220
O(7) 0.46900 0.84800 -0.36400 0.01920
O-H(8) 0.39000 0.59700 -0.54800 0.01660
O(9) 0.38700 0.88800 -0.66000 0.01040
O(10) 0.60700 0.84200 -0.88300 0.00950
O(11) 0.60100 0.61400 -0.77300 0.01310
O(12) 0.26500 0.65400 0.10700 0.03810
O(13) 0.16300 0.59400 -0.33600 0.01970
O(14) 0.70400 0.81800 -0.59300 0.01420
Wat(15) 0.03900 0.55200 0.35600 0.04390
Wat(16) -0.13100 0.55800 -0.05700 0.05270
O(17) 0.49000 0.64500 -0.17700 0.01690