#------------------------------------------------------------------------------
#$Date: 2023-05-18 12:25:40 +0300 (Thu, 18 May 2023) $
#$Revision: 283857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/14/9001403.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_9001403
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;
 Tetrahedral-site occupancies in reedmergnerite and synthetic boron albite
 (NaBSi3O8)
 sample high boron albite Gb87
;
_journal_name_full               'American Mineralogist'
_journal_page_first              76
_journal_page_last               84
_journal_volume                  77
_journal_year                    1992
_chemical_formula_sum            'B Na O8 Si3'
_chemical_name_mineral           Reedmergnerite-high
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                93.54
_cell_angle_beta                 116.13
_cell_angle_gamma                90.60
_cell_formula_units_Z            4
_cell_length_a                   7.910
_cell_length_b                   12.336
_cell_length_c                   6.820
_cell_volume                     595.799
_database_code_amcsd             0001441
_exptl_crystal_density_diffrn    2.743
_cod_original_formula_sum        'Na (B Si3) O8'
_cod_database_code               9001403
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-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
Na 0.28230 0.00750 0.13560 1.00000 Na 0
B1o 0.00930 0.16810 0.22030 0.28900 B 0
Si1o 0.00930 0.16810 0.22030 0.71100 Si 0
B1m 0.00930 0.81000 0.23050 0.05800 B 0
Si1m 0.00930 0.81000 0.23050 0.94200 Si 0
B2o 0.69950 0.10560 0.32190 0.38400 B 0
Si2o 0.69950 0.10560 0.32190 0.61600 Si 0
B2m 0.69100 0.87580 0.35560 0.26900 B 0
Si2m 0.69100 0.87580 0.35560 0.73100 Si 0
Oa1 0.00480 0.13900 0.98760 1.00000 O 0
Oa2 0.60500 0.98900 0.27830 1.00000 O 0
Obo 0.82640 0.11080 0.20420 1.00000 O 0
Obm 0.81970 0.83920 0.24520 1.00000 O 0
Oco 0.01890 0.29220 0.28100 1.00000 O 0
Ocm 0.02940 0.68100 0.22150 1.00000 O 0
Odo 0.19210 0.11340 0.38660 1.00000 O 0
Odm 0.18950 0.86810 0.42810 1.00000 O 0
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
;
2023-05-18T11:36:43+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 0001441
