#------------------------------------------------------------------------------
#$Date: 2023-05-18 12:25:40 +0300 (Thu, 18 May 2023) $
#$Revision: 283857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/14/9001402.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_9001402
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;
 Tetrahedral-site occupancies in reedmergnerite and synthetic boron albite
 (NaBSi3O8)
 sample low boron albite Gb100
;
_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 Si2.9'
_chemical_name_mineral           Reedmergnerite
_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                93.37
_cell_angle_beta                 116.30
_cell_angle_gamma                91.58
_cell_formula_units_Z            4
_cell_length_a                   7.852
_cell_length_b                   12.350
_cell_length_c                   6.806
_cell_volume                     589.590
_database_code_amcsd             0001440
_exptl_crystal_density_diffrn    2.740
_cod_original_formula_sum        'Na B Si2.9 O8'
_cod_database_code               9001402
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 0.26400 0.00790 0.13350 1.00000 Na 0
B1o 0.00830 0.16400 0.22130 0.80500 B 0
Sio 0.00830 0.16400 0.22130 0.10500 Si 0
Si1m 0.00750 0.80970 0.21580 0.98600 Si 0
B1m 0.00750 0.80970 0.21580 0.01400 B 0
Si2o 0.70210 0.10300 0.31990 0.86500 Si 0
B2o 0.70210 0.10300 0.31990 0.13500 B 0
Si2m 0.68620 0.86740 0.35460 0.94400 Si 0
B2m 0.68620 0.86740 0.35460 0.04600 B 0
Oa1 0.00610 0.13700 0.99900 1.00000 O 0
Oa2 0.59610 0.98390 0.27650 1.00000 O 0
Obo 0.83920 0.10220 0.20920 1.00000 O 0
Obm 0.81770 0.83630 0.23650 1.00000 O 0
Oco 0.00980 0.28070 0.27490 1.00000 O 0
Ocm 0.02980 0.68010 0.21100 1.00000 O 0
Odo 0.19010 0.11740 0.38340 1.00000 O 0
Odm 0.19170 0.86800 0.42090 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 0001440
