#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009936.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_9009936
loop_
_publ_author_name
'Schlatti, M.'
_publ_section_title
;
 Synthese und strukturtyp des berylliumborates Be2BO3(OH)*H2O
;
_journal_name_full               Naturwissenschaften
_journal_page_first              587
_journal_page_last               587
_journal_volume                  54
_journal_year                    1967
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B Be2 H5 O5'
_chemical_name_mineral           Berborite
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.43
_cell_length_b                   4.43
_cell_length_c                   5.34
_cell_volume                     90.757
_database_code_amcsd             0014696
_exptl_crystal_density_diffrn    2.083
_cod_original_formula_sum        'Be2 B O5 H5'
_cod_database_code               9009936
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,z
-x,-x+y,-z
-x+y,-x,z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Be 0.33333 0.66667 0.90000 1.00000 Be 0
B 0.00000 0.00000 0.00000 1.00000 B 0
O 0.31000 0.00000 0.00000 1.00000 O 0
O-H 0.33333 0.66667 0.58700 0.50000 O 1
Wat 0.33333 0.66667 0.58700 0.50000 O 2
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:40:37+03:00
;Derived atom types and hydrogen counts
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 0014696
