#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010299.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_9010299
loop_
_publ_author_name
'Oberti, R.'
'Boiocchi, M.'
'Smith, D. C.'
'Medenbach, O.'
_publ_section_title
;Aluminotaramite, alumino-magnesiotaramite, and
 fluoro-alumino-magnesiotaramite: Mineral data and crystal chemistry Locality:
 Jianchang eclogite, Su-Lu coesite-eclogite province, China Sample: DJ102-23
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1428
_journal_page_last               1435
_journal_paper_doi               10.2138/am.2007.2529
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source
'Jianchang eclogite, Su-Lu coesite-eclogite province, China'
_chemical_formula_sum
'Al3.04 Ca1.22 F1.04 Fe1.81 H0.96 Mg2.13 Mn0.02 Na1.76 O22.96 Si6 Ti0.02'
_chemical_name_mineral           Fluoro-alumino-magnesiotaramite
_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                 104.672
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7414
_cell_length_b                   17.9095
_cell_length_c                   5.3335
_cell_volume                     900.160
_database_code_amcsd             0004421
_exptl_crystal_density_diffrn    3.257
_cod_original_cell_volume        900.159
_cod_original_formula_sum
'Na1.76 Ca1.22 Fe1.81 Mg2.13 Al3.04 Ti.02 Mn.02 Si6 O22.96 F1.04 H.96'
_cod_database_code               9010299
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 0.08000 0.03166 Na 0
NaAm 0.04890 0.50000 0.10320 0.28000 0.02913 Na 0
NaA2 0.00000 0.47290 0.00000 0.18000 0.03293 Na 0
CaM4 0.00000 0.28040 0.50000 0.61000 0.01165 Ca 0
NaM4 0.00000 0.28040 0.50000 0.38000 0.01165 Na 0
Fe2+M4 0.00000 0.28040 0.50000 0.01000 0.01165 Fe 0
MgM1 0.00000 0.09080 0.50000 0.68000 0.00899 Mg 0
Fe2+M1 0.00000 0.09080 0.50000 0.32000 0.00899 Fe 0
MgM2 0.00000 0.17830 0.00000 0.11000 0.00773 Mg 0
AlM2 0.00000 0.17830 0.00000 0.52000 0.00773 Al 0
Fe2+M2 0.00000 0.17830 0.00000 0.02000 0.00773 Fe 0
Fe3+M2 0.00000 0.17830 0.00000 0.34000 0.00773 Fe 0
TiM2 0.00000 0.17830 0.00000 0.01000 0.00773 Ti 0
MgM3 0.00000 0.00000 0.00000 0.55000 0.00811 Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.43000 0.00811 Fe 0
MnM3 0.00000 0.00000 0.00000 0.02000 0.00811 Mn 0
SiT1 0.28220 0.08700 0.30100 0.50000 0.00671 Si 0
AlT1 0.28220 0.08700 0.30100 0.50000 0.00671 Al 0
SiT2 0.29300 0.17400 0.81560 1.00000 0.00659 Si 0
O1 0.10460 0.09170 0.20980 1.00000 0.01001 O 0
O2 0.11940 0.17430 0.74440 1.00000 0.00912 O 0
O-h3 0.10960 0.00000 0.70790 0.48000 0.01368 O 0
F3 0.10960 0.00000 0.70790 0.52000 0.01368 F 0
O4 0.36870 0.25290 0.79560 1.00000 0.00963 O 0
O5 0.35500 0.13950 0.10640 1.00000 0.01191 O 0
O6 0.34300 0.11930 0.60520 1.00000 0.01241 O 0
O7 0.34000 0.00000 0.28090 1.00000 0.01494 O 0
H 0.20500 0.00000 0.76700 0.48000 0.01267 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
;
2023-05-18T08:43:19+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
;
2024-08-02T12:21:29+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 0004421
