#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002263.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_9002263
loop_
_publ_author_name
'Hawthorne, F. C.'
'Cooper, M. A.'
'Grice, J. D.'
'Ottolini, L.'
_publ_section_title
;
 A new anhydrous amphibole from the Eifel region, Germany:
 Description and crystal structure of obertiite, NaNa2(Mg3FeTi)Si8O22O2
 Note: M1A and M1 are interchanged in the bond length table
;
_journal_name_full               'American Mineralogist'
_journal_page_first              236
_journal_page_last               241
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al0.03 Ca2 Fe0.71 K0.18 Mg2.13 Mn0.37 Na2.66 O24 Si8 Ti0.86'
_chemical_name_mineral           Obertiite
_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                 104.05
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.776
_cell_length_b                   17.919
_cell_length_c                   5.292
_cell_volume                     899.299
_database_code_amcsd             0002347
_exptl_crystal_density_diffrn    3.363
_cod_original_formula_sum
'O24 Si8 Ti.86 Mn.37 Mg2.13 Fe.71 Al.03 Na2.66 Ca2 K.18'
_cod_database_code               9002263
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
O1 0.11360 0.08580 0.21760 1.00000 ? O 0
O2 0.11700 0.16520 0.72490 1.00000 ? O 0
O3 0.10340 0.00000 0.70610 1.00000 ? O 0
O4 0.35780 0.25080 0.79950 1.00000 ? O 0
O5 0.34970 0.12760 0.08050 1.00000 ? O 0
O6 0.34610 0.12000 0.57980 1.00000 ? O 0
O7 0.34340 0.00000 0.29960 1.00000 ? O 0
SiT1 0.28360 0.08524 0.29410 1.00000 ? Si 0
SiT2 0.28830 0.17078 0.79850 1.00000 ? Si 0
Ti1A 0.00000 0.07880 0.50000 0.43000 ? Ti 0
Mn1A 0.00000 0.07880 0.50000 0.18500 ? Mn 0
Mg1 0.00000 0.09100 0.50000 0.38500 ? Mg 0
Mg2 0.00000 0.18172 0.00000 0.66000 ? Mg 0
Fe2 0.00000 0.18172 0.00000 0.32500 ? Fe 0
Al2 0.00000 0.18172 0.00000 0.01500 ? Al 0
Mg3 0.00000 0.00000 0.00000 0.04000 ? Mg 0
Na4 0.00000 0.27380 0.50000 0.92000 ? Na 0
Fe4 0.00000 0.27380 0.50000 0.03000 ? Fe 0
Ca4 0.00000 0.27380 0.50000 1.00000 ? Ca 0
KAm 0.04800 0.50000 0.10100 0.09000 0.02000 K 0
NaAm 0.04800 0.50000 0.10100 0.19000 0.02000 Na 0
NaA2 0.00000 0.48860 0.00000 0.22000 0.02000 Na 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
;
2023-05-23T09:14:18+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 0002347
