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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009827.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_9009827
loop_
_publ_author_name
'Groat, L. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Refinement of the structure of papagoite, CaCuAlSi2O6(OH)3
 Locality: Ajo, Pima County, Arizona, USA
 Note: U(1,1)(O3) changed from .0068 to match reported Uiso
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              89
_journal_page_last               96
_journal_volume                  37
_journal_year                    1987
_chemical_formula_sum            'Al Ca Cu O9 Si2'
_chemical_name_mineral           Papagoite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.81
_cell_angle_gamma                90
_cell_length_a                   12.926
_cell_length_b                   11.496
_cell_length_c                   4.696
_cell_volume                     685.430
_exptl_crystal_density_diffrn    3.205
_[local]_cod_chemical_formula_sum_orig 'Ca Cu Al Si2 O9'
_cod_database_code               9009827
_amcsd_database_code             AMCSD#0013088
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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 0.00490 0.00970 0.01770 0.00000 0.00060 0.00000
Cu 0.00880 0.00490 0.00810 0.00000 -0.00180 0.00000
Al 0.00470 0.00590 0.00530 0.00070 0.00220 -0.00030
Si 0.00400 0.00540 0.00560 -0.00030 0.00110 -0.00090
O1 0.01010 0.00660 0.00790 -0.00020 -0.00180 0.00000
O2 0.00870 0.00650 0.00690 -0.00010 0.00020 0.00070
O3 0.00860 0.00720 0.00770 0.00000 -0.00150 0.00000
O4 0.00730 0.01060 0.01620 0.00000 0.00450 0.00000
O5 0.00760 0.01060 0.00950 -0.00010 0.00430 -0.00330
O6 0.01350 0.00740 0.01090 0.00000 -0.00300 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00000 0.15530 0.50000 0.01100
Cu 0.26873 0.50000 0.44610 0.00770
Al 0.25000 0.25000 0.50000 0.00510
Si 0.38740 0.13238 0.06780 0.00490
O1 0.20050 0.36970 0.22590 0.00860
O2 0.16310 0.12680 0.30730 0.00740
O3 0.42340 0.50000 0.23170 0.00800
O4 0.00000 0.31980 0.00000 0.01100
O5 0.36150 0.22090 0.30580 0.00890
O6 0.40130 0.00000 0.19310 0.01100