#------------------------------------------------------------------------------
#$Date: 2024-08-07 22:11:15 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009447.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_9009447
loop_
_publ_author_name
'Hawthorne, F. C.'
'Grundy, H. D.'
_publ_section_title
;The crystal chemistry of the amphiboles. I: Refinement of the crystal
 structure of ferrotschermakite Locality: Frood Mine, Sudbury, Ontario, Canada
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              36
_journal_page_last               48
_journal_paper_doi               10.1180/minmag.1973.039.301.05
_journal_volume                  39
_journal_year                    1973
_chemical_compound_source        'Frood Mine, Sudbury, Ontario, Canada'
_chemical_formula_sum
'Al3.3 Ca1.86 Fe2.4 H1.98 K0.14 Mg1.22 Mn0.02 Na0.23 O24 Si6 Ti0.1'
_chemical_name_mineral           Ferrotschermakite
_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                 105.00
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8179
_cell_length_b                   18.1060
_cell_length_c                   5.3314
_cell_volume                     915.432
_database_code_amcsd             0014457
_exptl_crystal_density_diffrn    3.259
_cod_original_formula_sum
'Na.23 K.14 Ca1.86 Mg1.22 Mn.02 Fe2.4 Ti.1 Al3.3 Si6 H1.98 O24'
_cod_database_code               9009447
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
NaA2 0.00000 0.47840 0.00000 0.02500 0.01646 Na 0
KA2 0.00000 0.47840 0.00000 0.03000 0.01646 K 0
NaAm 0.02720 0.50000 0.06210 0.04000 0.02204 Na 0
K2Am 0.02720 0.50000 0.06210 0.04000 0.02204 K 0
CaM4 0.00000 0.28060 0.50000 0.93000 ? Ca 0
MgM4 0.00000 0.28060 0.50000 0.01000 ? Mg 0
MnM4 0.00000 0.28060 0.50000 0.01000 ? Mn 0
NaM4 0.00000 0.28060 0.50000 0.05000 ? Na 0
FeM1 0.00000 0.09020 0.50000 0.61000 ? Fe 0
MgM1 0.00000 0.09020 0.50000 0.39000 ? Mg 0
FeM2_1 0.00000 0.17820 0.00000 0.15000 ? Fe 0
TiM2 0.00000 0.17820 0.00000 0.05000 ? Ti 0
AlM2 0.00000 0.17820 0.00000 0.65000 ? Al 0
MgM2 0.00000 0.17820 0.00000 0.10000 ? Mg 0
FeM2_2 0.00000 0.17820 0.00000 0.05000 ? Fe 0
FeM3 0.00000 0.00000 0.00000 0.78000 ? Fe 0
MgM3 0.00000 0.00000 0.00000 0.22000 ? Mg 0
AlT1 0.27990 0.08640 0.30120 0.38000 ? Al 0
SiT1 0.27990 0.08640 0.30120 0.62000 ? Si 0
AlT2 0.29260 0.17360 0.81610 0.12000 ? Al 0
SiT2 0.29260 0.17360 0.81610 0.88000 ? Si 0
H 0.20200 0.00000 0.78400 0.99000 0.00633 H 0
O1 0.10460 0.09360 0.20990 1.00000 ? O 0
O2 0.11980 0.17660 0.74190 1.00000 ? O 0
O3 0.11360 0.00000 0.71260 1.00000 ? O 0
O4 0.37130 0.25110 0.79510 1.00000 ? O 0
O5 0.35160 0.14010 0.10930 1.00000 ? O 0
O6 0.34180 0.12060 0.60210 1.00000 ? O 0
O7 0.33230 0.00000 0.28610 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
;
2023-05-23T09:17:26+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_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:55+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'FeM2'  converted to 'FeM2_1'
duplicated label 'FeM2' at index 14 converted to 'FeM2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014457
