#------------------------------------------------------------------------------
#$Date: 2023-05-18 21:02:58 +0300 (Thu, 18 May 2023) $
#$Revision: 283869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017671.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_9017671
loop_
_publ_author_name
'Oberti, R.'
'Boiocchi, M.'
'Hawthorne, F. C.'
'Kristiansen, R.'
_publ_section_title
;
 Ferri-fluoro-leakeite: a second occurrence at Bratthagen (Norway), with new
 data on Zn partitioning and the oxo component in Na amphiboles
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              861
_journal_page_last               869
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source
'Bratthagen nepheline syenite pegmatite, Vestfold County, Norway'
_chemical_formula_sum
'Al0.23 F1.59 Fe1.74 H0.41 K0.32 Li0.78 Mg1.69 Mn0.26 Na2.67 O22.41 Si8 Ti0.02 Zn0.29'
_chemical_name_mineral           Ferri-fluoro-leakeite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.195
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7879
_cell_length_b                   17.8263
_cell_length_c                   5.2822
_cell_volume                     893.508
_database_code_amcsd             0020505
_exptl_crystal_density_diffrn    3.240
_cod_data_source_file            inputs/fixed/downloads/18/18578.cif
_cod_data_source_block           18578
_cod_original_formula_sum
'Na2.67 K.32 Mg1.69 Fe1.74 Mn.26 Zn.29 Al.23 Ti.02 Li.78 Si8 O22.41 (F1.59 H.41)'
_cod_database_code               9017671
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 0.22670 0.02850 Na 0
KA 0.00000 0.50000 0.00000 0.10670 0.02850 K 0
NaAm 0.03800 0.50000 0.08142 0.22670 0.02533 Na 0
KAm 0.03800 0.50000 0.08142 0.10670 0.02533 K 0
MgM1 0.00000 0.08684 0.50000 0.75500 0.01064 Mg 0
FeM1 0.00000 0.08684 0.50000 0.11000 0.01064 Fe 0
MnM1 0.00000 0.08684 0.50000 0.10500 0.01064 Mn 0
ZnM1 0.00000 0.08684 0.50000 0.03000 0.01064 Zn 0
ZnM2 0.00000 0.17950 0.00000 0.11500 0.00836 Zn 0
Fe2+M2 0.00000 0.17950 0.00000 0.01000 0.00836 Fe 0
Fe3+M2 0.00000 0.17950 0.00000 0.75000 0.00836 Fe 0
AlM2 0.00000 0.17950 0.00000 0.11500 0.00836 Al 0
TiM2 0.00000 0.17950 0.00000 0.01000 0.00836 Ti 0
LiM3 0.00000 0.00000 0.00000 0.78000 0.01178 Li 0
MgM3 0.00000 0.00000 0.00000 0.18000 0.01178 Mg 0
MnM3 0.00000 0.00000 0.00000 0.04000 0.01178 Mn 0
NaM4 0.00000 0.27692 0.50000 0.99500 0.01798 Na 0
MnM4 0.00000 0.27692 0.50000 0.00500 0.01798 Mn 0
SiT1 0.27835 0.08608 0.29590 1.00000 0.00785 Si 0
SiT2 0.28890 0.17125 0.80506 1.00000 0.00773 Si 0
O1 0.10999 0.09052 0.21480 1.00000 0.00975 O 0
O2 0.11870 0.16982 0.73519 1.00000 0.00963 O 0
O3 0.11156 0.00000 0.69993 1.00000 0.01520 O 0
O4 0.36408 0.25057 0.80404 1.00000 0.01203 O 0
O5 0.35024 0.12889 0.08870 1.00000 0.01115 O 0
O6 0.34317 0.11995 0.58672 1.00000 0.01115 O 0
F7 0.33512 0.00000 0.30177 0.79500 0.01330 F 0
O-H7 0.33512 0.00000 0.30177 0.20500 0.01330 O 1
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
;
2023-05-18T11:43:24+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 0020505
