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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005795.cif $
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#
# 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_9005795
loop_
_publ_author_name
'Hazen, R. M.'
'Au, A. Y.'
_publ_section_title
;
 High-pressure crystal chemistry of phenakite (Be2SiO4)
 and bertrandite (Be4Si2O7(OH)2)
 Sample: P = 41 kbar
 Note: y-coordinate of O3 altered
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              69
_journal_page_last               78
_journal_paper_doi               10.1007/BF00311896
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'Be4 H2 O9 Si2'
_chemical_name_mineral           Bertrandite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.587
_cell_length_b                   14.912
_cell_length_c                   4.5901
_cell_volume                     587.759
_diffrn_ambient_pressure         4.1e+06
_exptl_crystal_density_diffrn    2.692
_cod_original_formula_sum        'Be4 Si2 O9 H2'
_cod_database_code               9005795
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,z
1/2-x,1/2+y,z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Be1 0.17230 0.05450 0.13600 0.01013
Be2 0.32970 0.22330 0.06500 0.00633
Si 0.32700 0.11280 0.64990 0.00570
O1 0.29560 0.12330 0.00000 0.01013
O2 0.20480 0.04430 0.50340 0.01013
O3 0.29900 0.20860 0.48460 0.01393
O4 0.00000 0.57960 0.58800 0.00887
O-H1 0.00000 0.76280 0.05330 0.00633
O-H2 0.00000 0.09470 0.07620 0.00760