#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/57/9005794.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_9005794
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 = 23 kbar
 Note: x-coordinate of O2 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                   8.641
_cell_length_b                   15.051
_cell_length_c                   4.5338
_cell_volume                     589.646
_database_code_amcsd             0007376
_diffrn_ambient_pressure         2.3e+06
_exptl_crystal_density_diffrn    2.684
_cod_original_formula_sum        'Be4 Si2 O9 H2'
_cod_database_code               9005794
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 0.16790 0.05360 0.09400 0.00760 0 Be
Be2 0.32460 0.22140 0.06100 0.00076 0 Be
Si 0.32610 0.11350 0.65460 0.00659 0 Si
O1 0.29390 0.12460 0.00000 0.01013 0 O
O2 0.20670 0.04380 0.49870 0.01267 0 O
O3 0.29480 0.20810 0.49040 0.01140 0 O
O4 0.00000 0.58210 0.58430 0.01140 0 O
O-H1 0.00000 0.76000 0.08260 0.01102 1 O
O-H2 0.00000 0.09160 0.07600 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 0007376
