#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004797.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_9004797
loop_
_publ_author_name
'Oberti, R.'
'Camara, F.'
'Caballero, J. M.'
'Ottolini, L.'
_publ_section_title
;Sodic-ferri-ferropedrizite and ferri-clinoferroholmquistite: mineral data and
 degree of order of the A-site cations in Li-rich amphiboles Sequence number
 in the CNR-IGG database: SEQ 1039
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1345
_journal_page_last               1354
_journal_paper_doi               10.2113/gscanmin.41.6.1345
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum
;Al0.22 Ca0.04 F0.56 Fe3.26 H1.44 K0.06 Li1.87 Mg Mn0.35 Na1.2 O23.44 Si8
 Ti0.12
;
_chemical_name_mineral           Sodic-ferri-ferropedrizite
_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                 102.06
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.496
_cell_length_b                   17.883
_cell_length_c                   5.297
_cell_volume                     879.667
_database_code_amcsd             0005890
_exptl_crystal_density_diffrn    3.374
_cod_original_formula_sum
'Na1.2 K.06 Fe3.26 Ca.04 Li1.87 Mg Al.22 Ti.12 Mn.35 Si8 O23.44 F.56 H1.44'
_cod_database_code               9004797
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 0.07500 0.50000 0.15140 0.53000 0.03192 Na 0
KAm 0.07500 0.50000 0.15140 0.03000 0.03192 K 0
FeM4 0.00000 0.27030 0.50000 0.30000 0.02609 Fe 0
CaM4 0.00000 0.27030 0.50000 0.01000 0.02609 Ca 0
NaM4 0.00000 0.27030 0.50000 0.03000 0.02609 Na 0
LiM4* 0.00000 0.25420 0.50000 0.61000 0.02229 Li 0
CaM4* 0.00000 0.25420 0.50000 0.01000 0.02229 Ca 0
NaM4* 0.00000 0.25420 0.50000 0.04000 0.02229 Na 0
MgM1 0.00000 0.08820 0.50000 0.50000 0.00697 Mg 0
FeM1 0.00000 0.08820 0.50000 0.50000 0.00697 Fe 0
FeM2 0.00000 0.18140 0.00000 0.83000 0.00595 Fe 0
AlM2 0.00000 0.18140 0.00000 0.11000 0.00595 Al 0
TiM2 0.00000 0.18140 0.00000 0.06000 0.00595 Ti 0
LiM3_1 0.00000 0.00000 0.00000 0.58000 0.00760 Li 0
LiM3_2 0.00000 0.00000 0.00000 0.07000 0.00760 Li 0
MnM3 0.00000 0.00000 0.00000 0.35000 0.00760 Mn 0
SiT1 0.28570 0.08640 0.27670 1.00000 0.00507 Si 0
SiT2 0.29690 0.17120 0.78600 1.00000 0.00532 Si 0
O1 0.11190 0.09150 0.20330 1.00000 0.00697 O 0
O2 0.12190 0.17410 0.73160 1.00000 0.00773 O 0
O3 0.11520 0.00000 0.70190 0.72000 0.01153 O 0
F3 0.11520 0.00000 0.70190 0.28000 0.01153 F 0
O4 0.37540 0.25010 0.78170 1.00000 0.01001 O 0
O5 0.35460 0.12920 0.06260 1.00000 0.00988 O 0
O6 0.34660 0.12060 0.56150 1.00000 0.01089 O 0
O7 0.33880 0.00000 0.28020 1.00000 0.01077 O 0
H 0.18900 0.00000 0.73400 0.72000 0.01963 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
;
2023-05-23T09:16:10+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
;
2024-08-02T12:20:48+03:00
;Changed the following '_atom_site_aniso_label' values:
'LiM4'' -> 'LiM4*'
'CaM4'' -> 'CaM4*'
'NaM4'' -> 'NaM4*'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:15+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'LiM3'  converted to 'LiM3_1'
duplicated label 'LiM3' at index 14 converted to 'LiM3_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005890
