#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003672.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_9003672
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
;Al2.02 Ca0.04 Cr0.01 F0.9 Fe0.52 H1.1 K0.01 Li2.57 Mg1.82 Mn0.02 Na0.67 O23.1
 Si7.96 Zn0.01
;
_chemical_name_mineral           Fluoro-sodic-pedrizite
_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                 102.38
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.368
_cell_length_b                   17.616
_cell_length_c                   5.271
_cell_volume                     849.629
_database_code_amcsd             0003770
_exptl_crystal_density_diffrn    3.036
_cod_original_formula_sum
;Na.67 K.01 Mg1.82 Fe.52 Al2.02 Cr.01 Zn.01 Li2.57 Mn.02 Ca.04 Si7.96 O23.1
 (F.9 H1.1)
;
_cod_database_code               9003672
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
NaA 0.00000 0.50000 0.00000 0.14400 0.04053 Na 0
KA 0.00000 0.50000 0.00000 0.00200 0.04053 K 0
NaAm 0.06730 0.50000 0.13690 0.24800 0.03546 Na 0
KAm 0.06730 0.50000 0.13690 0.00400 0.03546 K 0
Mg1 0.00000 0.08900 0.50000 0.84500 0.00811 Mg 0
Fe1 0.00000 0.08900 0.50000 0.15500 0.00811 Fe 0
Al2 0.00000 0.17870 0.00000 0.99000 0.00747 Al 0
Cr2 0.00000 0.17870 0.00000 0.00500 0.00747 Cr 0
Zn2 0.00000 0.17870 0.00000 0.00500 0.00747 Zn 0
Li3 0.00000 0.00000 0.00000 0.64000 0.00646 Li 0
Fe3 0.00000 0.00000 0.00000 0.21000 0.00646 Fe 0
Mg3 0.00000 0.00000 0.00000 0.13000 0.00646 Mg 0
Mn3 0.00000 0.00000 0.00000 0.02000 0.00646 Mn 0
Li4 0.00000 0.25870 0.50000 0.96500 0.02026 Li 0
Ca4 0.00000 0.25870 0.50000 0.02000 0.02026 Ca 0
Na4 0.00000 0.25870 0.50000 0.01500 0.02026 Na 0
Si1 0.28550 0.08790 0.28030 0.99000 0.00646 Si 0
Al1 0.28550 0.08790 0.28030 0.01000 0.00646 Al 0
Si2 0.29710 0.17400 0.79290 1.00000 0.00671 Si 0
O1 0.10910 0.09330 0.20030 1.00000 0.00760 O 0
O2 0.11900 0.17400 0.74020 1.00000 0.00849 O 0
O-H3 0.11610 0.00000 0.69380 0.55000 0.01292 O 1
F3 0.11610 0.00000 0.69380 0.45000 0.01292 F 0
O4 0.37590 0.25390 0.79150 1.00000 0.01064 O 0
O5 0.35830 0.13000 0.06770 1.00000 0.01241 O 0
O6 0.34720 0.12350 0.56500 1.00000 0.01330 O 0
O7 0.33910 0.00000 0.28810 1.00000 0.01267 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
;
2023-05-18T11:37:39+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
;
2024-08-02T12:20:26+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 0003770
