#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/44/9014422.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_9014422
loop_
_publ_author_name
'Camara, F.'
'Hawthorne, F. C.'
'Ball, N. A.'
'Bekenova, G.'
'Stepanov, A. V.'
'Kotelnikov, P. E.'
_publ_section_title
;
 Fluoroleakeite, NaNa2(Mg2Fe3+2Li)Si8O22F2, a new mineral of the amphibole group
 from the Verkhnee Espe deposit, Akjailyautas Mountains, Eastern Kazakhstan
 District, Kazakhstan: description and crystal structure
 Note: a-cell edge corrected by author
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              521
_journal_page_last               528
_journal_paper_doi               10.1180/minmag.2010.074.3.521
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source
'Verkhnee Espe deposit, Akjailyautas Mountains, Kazakhstan'
_chemical_formula_sum
'Al0.112 Ca0.02 F1.56 Fe2.47 H0.16 K0.37 Li0.66 Mg1.43 Mn0.26 Na2.61 O22.44 Si7.932 Ti0.14'
_chemical_name_mineral           Fluoroleakeite
_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                 103.990
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8297
_cell_length_b                   17.9257
_cell_length_c                   5.2969
_cell_volume                     905.652
_database_code_amcsd             0015898
_exptl_crystal_density_diffrn    3.257
_cod_original_formula_sum
'K.37 Na2.61 Ca.02 Mg1.43 Fe2.47 Ti.14 Al.112 Li.66 Mn.26 Si7.932 O22.44 F1.56 H.16'
_cod_database_code               9014422
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
KA 0.03070 0.50000 0.06810 0.18500 0.05020 K 0
NaA 0.03070 0.50000 0.06810 0.31500 0.05020 Na 0
NaM4 0.00000 0.27730 0.50000 0.99000 0.01810 Na 0
CaM4 0.00000 0.27730 0.50000 0.01000 0.01810 Ca 0
MgM1 0.00000 0.08850 0.50000 0.61500 0.00953 Mg 0
Fe2+M1 0.00000 0.08850 0.50000 0.31500 0.00953 Fe 0
TiM1 0.00000 0.08850 0.50000 0.07000 0.00953 Ti 0
Fe3+M2 0.00000 0.18135 0.00000 0.85000 0.00753 Fe 0
AlM2 0.00000 0.18135 0.00000 0.02000 0.00753 Al 0
MgM2 0.00000 0.18135 0.00000 0.10000 0.00753 Mg 0
Fe2+M2 0.00000 0.18135 0.00000 0.03000 0.00753 Fe 0
LiM3 0.00000 0.00000 0.00000 0.66000 0.01039 Li 0
Mn2+M3 0.00000 0.00000 0.00000 0.26000 0.01039 Mn 0
Fe2+M3 0.00000 0.00000 0.00000 0.08000 0.01039 Fe 0
SiT1 0.27887 0.08582 0.29429 0.98300 0.00661 Si 0
AlT1 0.27887 0.08582 0.29429 0.01800 0.00661 Al 0
SiT2 0.28871 0.17057 0.80265 1.00000 0.00686 Si 0
O1 0.11078 0.09014 0.21362 1.00000 0.00991 O 0
O2 0.11920 0.16992 0.73373 1.00000 0.00944 O 0
F3 0.10913 0.00000 0.70342 0.78000 0.01510 F 0
O-H3 0.10913 0.00000 0.70342 0.08000 0.01510 O 1
O3 0.10913 0.00000 0.70342 0.14000 0.01510 O 0
O4 0.36339 0.24943 0.80227 1.00000 0.01171 O 0
O5 0.34893 0.12816 0.08488 1.00000 0.01029 O 0
O6 0.34229 0.11962 0.58347 1.00000 0.01056 O 0
O7 0.33426 0.00000 0.30020 1.00000 0.01284 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:09+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 0015898
