#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005795.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_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_formula_units_Z            4
_cell_length_a                   8.587
_cell_length_b                   14.912
_cell_length_c                   4.5901
_cell_volume                     587.759
_database_code_amcsd             0007377
_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_
_space_group_symop_operation_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
_atom_site_attached_hydrogens
_atom_site_type_symbol
Be1 0.17230 0.05450 0.13600 0.01013 0 Be
Be2 0.32970 0.22330 0.06500 0.00633 0 Be
Si 0.32700 0.11280 0.64990 0.00570 0 Si
O1 0.29560 0.12330 0.00000 0.01013 0 O
O2 0.20480 0.04430 0.50340 0.01013 0 O
O3 0.29900 0.20860 0.48460 0.01393 0 O
O4 0.00000 0.57960 0.58800 0.00887 0 O
O-H1 0.00000 0.76280 0.05330 0.00633 1 O
O-H2 0.00000 0.09470 0.07620 0.00760 1 O
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:50:24+03:00
;Derived atom types
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007377