#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010297.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_9010297
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:
 Liset kyanite-eclogite pod, near Selje, More og Romsdal County, Vestlandet,
 Norway Note: amphibole Sample: K22-2
;
_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
'Liset kyanite-eclogite pod, Vestlandet, Norway'
_chemical_formula_sum
;Al2.88 Ca1.08 F0.14 Fe2.25 H1.86 K0.01 Mg1.64 Mn0.01 Na1.71 O23.86 Si6.24
 Ti0.06 Zn0.02
;
_chemical_name_mineral           Aluminotaramite
_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                 104.539
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7489
_cell_length_b                   17.9377
_cell_length_c                   5.3233
_cell_volume                     901.090
_database_code_amcsd             0004419
_exptl_crystal_density_diffrn    3.289
_cod_original_formula_sum
;Na1.71 K.01 Ca1.08 Fe2.25 Mg1.64 Al2.88 Ti.06 Zn.02 Mn.01 Si6.24 O23.86 F.14
 H1.86
;
_cod_database_code               9010297
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 0.15000 0.03673 Na 0
KA 0.00000 0.50000 0.00000 0.01000 0.03673 K 0
NaAm 0.05000 0.50000 0.10650 0.15000 0.04179 Na 0
NaA2 0.00000 0.47110 0.00000 0.22000 0.02913 Na 0
CaM4 0.00000 0.27990 0.50000 0.51000 0.01051 Ca 0
NaM4 0.00000 0.27990 0.50000 0.39000 0.01051 Na 0
Fe2+M4 0.00000 0.27990 0.50000 0.05000 0.01051 Fe 0
CaM4* 0.00000 0.25690 0.50000 0.03000 0.00507 Ca 0
NaM4* 0.00000 0.25690 0.50000 0.02000 0.00507 Na 0
MgM1 0.00000 0.09040 0.50000 0.54000 0.00760 Mg 0
Fe2+M1 0.00000 0.09040 0.50000 0.46000 0.00760 Fe 0
MgM2 0.00000 0.17910 0.00000 0.14000 0.00684 Mg 0
AlM2 0.00000 0.17910 0.00000 0.56000 0.00684 Al 0
Fe2+M2 0.00000 0.17910 0.00000 0.05000 0.00684 Fe 0
Fe3+M2 0.00000 0.17910 0.00000 0.21000 0.00684 Fe 0
TiM2 0.00000 0.17910 0.00000 0.03000 0.00684 Ti 0
ZnM2 0.00000 0.17910 0.00000 0.01000 0.00684 Zn 0
MgM3 0.00000 0.00000 0.00000 0.28000 0.00671 Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.71000 0.00671 Fe 0
MnM3 0.00000 0.00000 0.00000 0.01000 0.00671 Mn 0
SiT1 0.28120 0.08700 0.30010 0.56000 0.00570 Si 0
AlT1 0.28120 0.08700 0.30010 0.44000 0.00570 Al 0
SiT2 0.29280 0.17370 0.81410 1.00000 0.00621 Si 0
O1 0.10490 0.09310 0.20960 1.00000 0.00975 O 0
O2 0.11990 0.17500 0.74430 1.00000 0.00912 O 0
O-h3 0.11040 0.00000 0.70680 0.93000 0.01127 O 0
F3 0.11040 0.00000 0.70680 0.07000 0.01127 F 0
O4 0.37000 0.25180 0.79500 1.00000 0.01127 O 0
O5 0.35400 0.13870 0.10490 1.00000 0.01229 O 0
O6 0.34220 0.11870 0.60450 1.00000 0.01254 O 0
O7 0.33680 0.00000 0.27880 1.00000 0.01507 O 0
H 0.18800 0.00000 0.76700 0.93000 0.02280 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
;
2023-05-18T11:40:57+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
;
2024-08-02T12:21:28+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 0004419
