#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003673.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_9003673
loop_
_publ_author_name
'Oberti, R.'
'Camara, F.'
'Ottolini, L.'
_publ_section_title
;Clinoholmquistite discredited: The new amphibole end-member
 fluoro-sodic-pedrizite sample from Tastyg spodumene deposit, Tuva, Siberia,
 Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              732
_journal_page_last               736
_journal_paper_doi               10.2138/am.2005.1763
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
;Al0.144 B0.008 Ca1.85 F0.33 Fe0.18 H1.67 K0.1 Mg4.75 Mn0.01 Na0.31 O23.67
 Si7.928 Ti0.01 Zn0.01
;
_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                 104.73
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.848
_cell_length_b                   18.049
_cell_length_c                   5.279
_cell_volume                     907.486
_database_code_amcsd             0003771
_exptl_crystal_density_diffrn    3.022
_cod_original_formula_sum
;Na.31 K.1 Mg4.75 Fe.18 Mn.01 Ti.01 Zn.01 Al.144 Ca1.85 Si7.928 B.008 O23.67
 F.33 H1.67
;
_cod_database_code               9003673
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 0.48300 0.00000 0.03100 0.02533 Na 0
KA2 0.00000 0.48300 0.00000 0.01900 0.02533 K 0
NaAm 0.04000 0.50000 0.09300 0.04900 0.01013 Na 0
KAm 0.04000 0.50000 0.09300 0.03100 0.01013 K 0
Mg1 0.00000 0.08800 0.50000 0.98000 0.00709 Mg 0
Fe1 0.00000 0.08800 0.50000 0.04000 0.00709 Fe 0
Mg2 0.00000 0.17700 0.00000 0.97500 0.00671 Mg 0
Fe2 0.00000 0.17700 0.00000 0.01000 0.00671 Fe 0
Mn2 0.00000 0.17700 0.00000 0.00500 0.00671 Mn 0
Ti2 0.00000 0.17700 0.00000 0.00500 0.00671 Ti 0
Zn2 0.00000 0.17700 0.00000 0.00500 0.00671 Zn 0
Mg3 0.00000 0.00000 0.00000 0.84000 0.00747 Mg 0
Al3 0.00000 0.00000 0.00000 0.08000 0.00747 Al 0
Fe3 0.00000 0.00000 0.00000 0.08000 0.00747 Fe 0
Ca4 0.00000 0.27780 0.50000 0.92500 0.01001 Ca 0
Na4 0.00000 0.27780 0.50000 0.07500 0.01001 Na 0
Si1 0.28020 0.08420 0.29740 0.99100 0.00557 Si 0
Al1 0.28020 0.08420 0.29740 0.00800 0.00557 Al 0
B1 0.28020 0.08420 0.29740 0.00100 0.00557 B 0
Si2 0.28810 0.17120 0.80470 0.99100 0.00570 Si 0
Al2 0.28810 0.17120 0.80470 0.00800 0.00570 Al 0
B2 0.28810 0.17120 0.80470 0.00100 0.00570 B 0
O1 0.11170 0.08590 0.21790 1.00000 0.00697 O 0
O2 0.11860 0.17090 0.72500 1.00000 0.00747 O 0
O3 0.10870 0.00000 0.71550 0.83500 0.00963 O 0
F 0.10870 0.00000 0.71550 0.16500 0.00963 F 0
O4 0.36470 0.24800 0.79280 1.00000 0.00963 O 0
O5 0.34650 0.13400 0.09960 1.00000 0.00937 O 0
O6 0.34370 0.11840 0.59020 1.00000 0.00861 O 0
O7 0.33740 0.00000 0.29210 1.00000 0.01001 O 0
H 0.19000 0.00000 0.75900 0.83500 0.00253 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:17:55+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003771
