#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010594.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_9010594
loop_
_publ_author_name
'Hawthorne, F. C.'
'Oberti, R.'
'Martin, R. F.'
_publ_section_title
;
 Short-range order in amphiboles from the Bear Lake diggings, Ontario
 Sample: 761
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1171
_journal_page_last               1179
_journal_paper_doi               10.2113/gscanmin.44.5.1171
_journal_volume                  44
_journal_year                    2006
_chemical_compound_source
'Bear Lake diggings, Bancroft area of Ontario, Canada'
_chemical_formula_sum
'Al0.11 Ca1.46 F0.71 Fe0.27 H3.29 K0.18 Mg4.71 Mn0.01 Na0.86 O23.29 Si7.9'
_chemical_name_mineral           Magnesiokatophorite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.58
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.866
_cell_length_b                   18.019
_cell_length_c                   5.274
_cell_volume                     907.395
_database_code_amcsd             0006115
_exptl_crystal_density_diffrn    3.037
_cod_original_formula_sum
'Na.86 K.18 Mg4.71 Fe.27 Mn.01 Al.11 Ca1.46 Si7.9 O23.29 F.71 H3.29'
_cod_database_code               9010594
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
-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
NaAm 0.04150 0.50000 0.09090 0.16000 ? Na 0
KAm 0.04150 0.50000 0.09090 0.09000 ? K 0
MgM1 0.00000 0.08845 0.50000 0.97000 ? Mg 0
Fe2+M1 0.00000 0.08845 0.50000 0.03000 ? Fe 0
MgM2 0.00000 0.17821 0.00000 0.90000 ? Mg 0
Fe3+M2 0.00000 0.17821 0.00000 0.06000 ? Fe 0
Fe2+M2 0.00000 0.17821 0.00000 0.03000 ? Fe 0
Mn2+M2 0.00000 0.17821 0.00000 0.00500 ? Mn 0
AlM2 0.00000 0.17821 0.00000 0.00500 ? Al 0
MgM3 0.00000 0.00000 0.00000 0.97000 ? Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.03000 ? Fe 0
CaM4 0.00000 0.27741 0.50000 0.73000 ? Ca 0
NaM4 0.00000 0.27741 0.50000 0.27000 ? Na 0
SiT1 0.27948 0.08442 0.29672 0.97500 ? Si 0
AlT1 0.27948 0.08442 0.29672 0.02500 ? Al 0
SiT2 0.28752 0.17133 0.80369 1.00000 ? Si 0
O1 0.11141 0.08574 0.21758 1.00000 ? O 0
O2 0.11874 0.17024 0.72576 1.00000 ? O 0
F3 0.10729 0.00000 0.71471 0.35500 ? F 0
O-H3 0.10729 0.00000 0.71471 0.64500 ? O 1
O4 0.36368 0.24830 0.79410 1.00000 ? O 0
O5 0.34668 0.13244 0.09605 1.00000 ? O 0
O6 0.34321 0.11793 0.58993 1.00000 ? O 0
O7 0.33787 0.00000 0.29323 1.00000 ? O 0
H 0.19000 0.00000 0.79400 1.00000 0.02280 H 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
;
2023-05-10T18:52:38+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
;
2024-08-02T12:21:32+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006115
