#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010593.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_9010593
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: 721
;
_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
;Al0.66 Ca1.23 F1.21 Fe1.4 H0.79 K0.3 Li0.02 Mg3.43 Mn0.05 Na1.28 O22.79
 Si7.38 Ti0.06
;
_chemical_name_mineral           Tremolite
_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                 104.72
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.888
_cell_length_b                   18.022
_cell_length_c                   5.290
_cell_volume                     911.746
_database_code_amcsd             0006114
_exptl_crystal_density_diffrn    3.174
_cod_original_formula_sum
;Na1.28 K.3 Mg3.43 Fe1.4 Mn.05 Ti.06 Al.66 Li.02 Ca1.23 Si7.38 O22.79 (F1.21
 H.79)
;
_cod_database_code               9010593
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 0.04290 0.50000 0.09480 0.25500 ? Na 0
KAm 0.04290 0.50000 0.09480 0.15000 ? K 0
MgM1 0.00000 0.08908 0.50000 0.83500 ? Mg 0
Fe2+M1 0.00000 0.08908 0.50000 0.16500 ? Fe 0
MgM2 0.00000 0.17910 0.00000 0.47500 ? Mg 0
Fe3+M2 0.00000 0.17910 0.00000 0.22000 ? Fe 0
Fe2+M2 0.00000 0.17910 0.00000 0.23000 ? Fe 0
Mn2+M2 0.00000 0.17910 0.00000 0.02500 ? Mn 0
Ti4+M2 0.00000 0.17910 0.00000 0.03000 ? Ti 0
AlM2 0.00000 0.17910 0.00000 0.02000 ? Al 0
MgM3 0.00000 0.00000 0.00000 0.81000 ? Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.17000 ? Fe 0
LiM3 0.00000 0.00000 0.00000 0.02000 ? Li 0
CaM4 0.00000 0.27800 0.50000 0.61500 ? Ca 0
NaM4 0.00000 0.27800 0.50000 0.38500 ? Na 0
SiT1 0.27994 0.08484 0.29855 0.84500 ? Si 0
AlT1 0.27994 0.08484 0.29855 0.15500 ? Al 0
SiT2 0.28855 0.17151 0.80566 1.00000 ? Si 0
O1 0.11024 0.08651 0.21762 1.00000 ? O 0
O2 0.11935 0.17063 0.72816 1.00000 ? O 0
F3 0.10643 0.00000 0.71326 0.60500 ? F 0
O-H3 0.10643 0.00000 0.71326 0.39500 ? O 1
O4 0.36385 0.24892 0.79370 1.00000 ? O 0
O5 0.34756 0.13323 0.09709 1.00000 ? O 0
O6 0.34333 0.11807 0.59368 1.00000 ? O 0
O7 0.33854 0.00000 0.29273 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
;
2023-05-18T11:41:08+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
;
2024-08-02T12:21:31+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 0006114
