#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009300.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_9009300
loop_
_publ_author_name
'Hess, H.'
_publ_section_title
;
 Die kristallstruktur des chlorotils, SECu6(AsO4)3(OH)6*3H2O
 (SE = seltene erdmetalle)
 Locality: Clara mine, Black Forest, Baden-Wurttemberg, Germany
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              385
_journal_page_last               392
_journal_volume                  1983
_journal_year                    1983
_chemical_formula_sum            'As3 Ce0.707 Cu6 H18 O21'
_chemical_name_mineral           Agardite-(Ce)
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.605
_cell_length_b                   13.605
_cell_length_c                   5.917
_cell_volume                     948.482
_exptl_crystal_density_diffrn    3.709
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11403'
_[local]_cod_chemical_formula_sum_orig 'Ce.707 Cu6 As3 O21 H18'
_cod_database_code               9009300
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+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_occupancy
Ce 0.66667 0.33333 0.25000 0.70700
Cu 0.41091 0.31377 0.50230 1.00000
As 0.49393 0.14946 0.75000 1.00000
O1 0.57280 0.17920 0.51720 1.00000
O2 0.39140 0.39900 0.25000 1.00000
O3 0.41320 0.21370 0.75000 1.00000
O-H1 0.36920 0.37650 0.75000 1.00000
O-H2 0.43880 0.24320 0.25000 1.00000
Wat 0.16440 0.15510 0.46140 0.50000
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
Ce 0.01100 0.01100 0.00490 0.00550 0.00000 0.00000
Cu 0.02020 0.01580 0.00300 0.01310 0.00040 0.00030
As 0.01040 0.00780 0.00410 0.00430 0.00000 0.00000
O1 0.01570 0.01660 0.01020 0.00840 0.00560 0.00330
O2 0.02210 0.02090 0.00670 0.01700 0.00000 0.00000
O3 0.01810 0.01730 0.00560 0.01260 0.00000 0.00000
OH1 0.02200 0.01620 0.00630 0.01260 0.00000 0.00000
OH2 0.03940 0.02080 0.00600 0.02220 0.00000 0.00000
Wat 0.01310 0.01320 0.02690 -0.00290 0.00000 -0.00370