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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004625.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_9004625
loop_
_publ_author_name
'Basciano, L. C.'
'Groat, L. A.'
'Roberts, A. C.'
'Gault, R. A.'
'Dunning, G. E.'
'Walstrom, R. E.'
_publ_section_title
;Bigcreekite: A new barium silicate mineral species from Fresno County,
 California Locality: Fresno County, California, USA
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              761
_journal_page_last               768
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum            'Ba H8 O9 Si2'
_chemical_name_mineral           Bigcreekite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.0453
_cell_length_b                   9.044
_cell_length_c                   18.366
_cell_volume                     838.035
_exptl_crystal_density_diffrn    2.739
_[local]_cod_chemical_formula_sum_orig 'Ba Si2 O9 H8'
_cod_database_code               9004625
_amcsd_database_code             AMCSD#0005678
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
Ba 0.02450 0.01540 0.00840 0.00000 0.00081 0.00000
Si 0.00980 0.01120 0.00540 -0.00010 0.00030 -0.00090
O(1) 0.00970 0.01530 0.01480 -0.00140 -0.00150 0.00320
O(2) 0.01920 0.01870 0.00910 0.00020 0.00230 -0.00350
O(3) 0.01770 0.01240 0.01760 0.00000 -0.00120 0.00000
Wat(4) 0.02360 0.02430 0.01710 0.00000 0.00130 0.00000
Wat(5) 0.02230 0.04080 0.01620 -0.00400 0.00180 -0.00720
Wat(6) 0.06890 0.01910 0.03060 0.00000 -0.02600 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.18514 0.25000 0.55389 0.01610
Si 0.16660 0.07197 0.20374 0.00880
O(1) 0.38060 0.01460 0.26490 0.01330
O(2) 0.21390 0.00680 0.12480 0.01570
O(3) 0.17000 0.25000 0.20390 0.01590
Wat(4) 0.19450 0.25000 0.02460 0.02170
Wat(5) 0.20190 0.04100 0.44100 0.02640
Wat(6) 0.25400 0.25000 0.84480 0.03950