#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010592.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_9010592
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: 757
;
_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
'Al0.03 Ca1.63 F0.58 Fe0.25 H3.42 Mg4.7 Mn0.02 Na1.18 O23.42 Si8'
_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                 104.66
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.868
_cell_length_b                   18.033
_cell_length_c                   5.273
_cell_volume                     907.781
_database_code_amcsd             0006113
_exptl_crystal_density_diffrn    3.060
_cod_original_formula_sum
'Na1.18 Mg4.7 Fe.25 Mn.02 Al.03 Ca1.63 Si8 O23.42 F.58 H3.42'
_cod_database_code               9010592
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 0.03610 0.50000 0.08280 0.40500 ? Na 0
MgM1 0.00000 0.08819 0.50000 0.96500 ? Mg 0
Fe2+M1 0.00000 0.08819 0.50000 0.03500 ? Fe 0
MgM2 0.00000 0.17786 0.00000 0.91500 ? Mg 0
Fe2+M2 0.00000 0.17786 0.00000 0.07500 ? Fe 0
Mn2+M2 0.00000 0.17786 0.00000 0.01000 ? Mn 0
MgM3 0.00000 0.00000 0.00000 0.94000 ? Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.03000 ? Fe 0
AlM3 0.00000 0.00000 0.00000 0.03000 ? Al 0
CaM4 0.00000 0.27767 0.50000 0.81500 ? Ca 0
NaM4 0.00000 0.27767 0.50000 0.18500 ? Na 0
SiT1 0.27939 0.08429 0.29682 1.00000 ? Si 0
SiT2 0.28757 0.17119 0.80386 1.00000 ? Si 0
O1 0.11174 0.08580 0.21765 1.00000 ? O 0
O2 0.11886 0.17044 0.72518 1.00000 ? O 0
F3 0.10801 0.00000 0.71486 0.29000 ? F 0
O-H3 0.10801 0.00000 0.71486 0.71000 ? O 1
O4 0.36382 0.24797 0.79421 1.00000 ? O 0
O5 0.34598 0.13269 0.09692 1.00000 ? O 0
O6 0.34304 0.11829 0.58939 1.00000 ? O 0
O7 0.33680 0.00000 0.29379 1.00000 ? O 0
H 0.19500 0.00000 0.77500 1.00000 0.00507 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
;
2024-08-02T12:21:31+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 0006113
