#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011353.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_9011353
loop_
_publ_author_name
'Miyawaki, R.'
'Nakai, I.'
'Nagashima, K.'
_publ_section_title
;
 Structure of homilite, Ca2.00(Fe0.90Mn0.03)B2.00Si2.00O9.86(OH)0.14
 Note: anisoB's form ICSD
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              13
_journal_page_last               15
_journal_paper_doi               10.1107/S010827018500261X
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        'Stoko, Brevig, Langesundfjord, Norway'
_chemical_formula_sum            'B2 Ca2 Fe0.9 H0.14 Mn0.03 O10 Si2'
_chemical_name_mineral           Homilite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.61
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.786
_cell_length_b                   7.621
_cell_length_c                   4.776
_cell_volume                     356.170
_database_code_amcsd             0010002
_exptl_crystal_density_diffrn    3.450
_cod_original_formula_sum        'Ca2 Fe.9 Mn.03 B2 Si2 O10 H.14'
_cod_database_code               9011353
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.33389 0.10224 0.00685 1.00000 0.00811 Ca 0
Fe 0.00000 0.00000 0.00000 0.90000 0.00773 Fe 0
Mn 0.00000 0.00000 0.00000 0.03000 0.00773 Mn 0
B 0.33820 0.40810 0.45960 1.00000 0.00659 B 0
Si 0.08380 0.26757 0.53051 1.00000 0.00697 Si 0
O1 0.03590 0.39910 0.76250 1.00000 0.01051 O 0
O2 0.45530 0.29910 0.32830 1.00000 0.00811 O 0
O3 0.20900 0.33520 0.33040 1.00000 0.00887 O 0
O4 0.14390 0.08630 0.68280 1.00000 0.00836 O 0
O5 0.34110 0.41300 0.75830 0.93000 0.00925 O 0
O-H6 0.34110 0.41300 0.75830 0.07000 0.00925 O 1
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
;
2023-05-10T18:53:08+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:40+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH6' -> 'O-H6'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010002
