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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/9/00/83/9008314.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_9008314
loop_
_publ_author_name
'Hansen, S.'
'Falth, L.'
'Johnson, O.'
_publ_section_title
;
 Bergslagite, a mineral with tetrahedral berylloarsenate sheet anions
 Note: anisoB's from ICSD
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              73
_journal_page_last               80
_journal_volume                  166
_journal_year                    1984
_chemical_formula_sum            'As Be Ca H O5'
_chemical_name_mineral           Bergslagite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.16
_cell_angle_gamma                90
_cell_length_a                   4.8818
_cell_length_b                   7.809
_cell_length_c                   10.127
_cell_volume                     386.060
_exptl_crystal_density_diffrn    3.527
_[local]_cod_chemical_formula_sum_orig 'Ca Be As O5 H'
_cod_database_code               9008314
_amcsd_database_code             AMCSD#0010536
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
Ca 0.00773 0.01112 0.00862 -0.00116 0.00100 -0.00096
As 0.00604 0.00584 0.00353 0.00077 -0.00015 -0.00008
O1 0.01570 0.01174 0.00935 0.00521 -0.00050 0.00040
O2 0.01087 0.01390 0.01247 -0.00058 0.00250 0.00441
O3 0.01087 0.01699 0.00779 0.00039 -0.00125 -0.00040
O4 0.01207 0.00896 0.01663 -0.00135 0.00225 0.00200
OH 0.00724 0.01730 0.01195 -0.00097 0.00075 -0.00240
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.99850 0.11170 0.32840 0.00925
Be 0.55100 0.41470 0.33810 0.00785
As 0.47900 0.27511 0.07950 0.00519
O1 0.24000 0.41370 0.03100 0.01254
O2 0.67790 0.28970 0.45290 0.01229
O3 0.69060 0.34520 0.19920 0.01178
O4 0.31060 0.10440 0.14390 0.01254
O-H 0.22260 0.41270 0.33080 0.01191