#------------------------------------------------------------------------------
#$Date: 2023-12-15 14:44:59 +0200 (Fri, 15 Dec 2023) $
#$Revision: 288342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017776.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_9017776
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Dumortierite, Si3B[Al6.75[]0.25O17.25(OH)0.75]: a detailed structure analysis
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              231
_journal_page_last               241
_journal_volume                  132
_journal_year                    1978
_chemical_compound_source        'Saharina, Madagascar'
_chemical_formula_sum            'Al6.75 B H0.75 O18 Si3'
_chemical_name_mineral           Dumortierite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.828
_cell_length_b                   20.243
_cell_length_c                   4.7001
_cell_volume                     1125.365
_database_code_amcsd             0019939
_exptl_crystal_density_diffrn    3.340
_cod_data_source_file            inputs/fixed/downloads/18/18861.cif
_cod_data_source_block           18861
_cod_original_formula_sum        'Al6.75 Si3 B O18 H.75'
_cod_database_code               9017776
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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
All 0.75000 0.24995 0.39530 0.75000 Al 0
Al2 0.61033 0.47248 0.55840 1.00000 Al 0
Al3 0.49098 0.43097 0.0602 1.00000 Al 0
Al4 0.35848 0.28895 0.0580 1.00000 Al 0
Si1 0.75000 0.40559 0.0875 1.00000 Si 0
Si2 0.52444 0.32817 0.58770 1.00000 Si 0
B 0.25000 0.41617 0.22560 1.00000 B 0
O1 0.75000 0.45385 0.37440 1.00000 O 0
O2 0.75000 0.32625 0.15130 0.75000 O 0
O-H2 0.75000 0.32625 0.15130 0.25000 O 1
O3 0.63935 0.42436 0.89410 1.00000 O 0
O4 0.43599 0.28250 0.39850 1.00000 O 0
O5 0.55011 0.39346 0.39320 1.00000 O 0
O6 0.45414 0.35017 0.87920 1.00000 O 0
O7 0.63922 0.28679 0.65020 0.75000 O 0
O-H7 0.63922 0.28679 0.65020 0.25000 O 1
O8 0.25000 0.35087 0.16430 1.00000 O 0
O9 0.35086 0.44798 0.25430 1.00000 O 0
O10 0.25000 0.27218 0.76100 1.00000 O 0
O11 0.46651 0.48802 0.75000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:44+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2 'Vaitkus, Antanas' 2023-12-15T14:41:58+02:00
;
 Changed the z coordinate of atom site 'Al3' from '602' to '0.0602'.
 Changed the z coordinate of atom site 'Al4' from '580' to '0.0580'.
 Changed the z coordinate of atom site 'Si1' from '875' to '0.0875'.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019939
