#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013825.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_9013825
loop_
_publ_author_name
'Oberti, R.'
'Boiocchi, M.'
'Smith, D. C.'
'Medenbach, O.'
'Helmers, H.'
_publ_section_title
;
 Potassic-aluminotaramite from Sierra de los Filabres, Spain
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1005
_journal_page_last               1010
_journal_paper_doi               10.1127/0935-1221/2008/0020-1837
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        'Sierra de los Filabres, Spain'
_chemical_formula_sum
'Al3.26 Ca1.14 Fe3.27 H2 K0.96 Mg0.33 Mn0.1 Na1.33 O24 Si6 Ti0.06'
_chemical_name_mineral           Potassic-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                 104.775
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8505
_cell_length_b                   18.0075
_cell_length_c                   5.3518
_cell_volume                     917.928
_database_code_amcsd             0007271
_exptl_crystal_density_diffrn    3.456
_cod_original_formula_sum
'Na1.33 K.96 Ca1.14 Fe3.27 Mg.33 Al3.26 Ti.06 Mn.1 Si6 O24 H2'
_cod_database_code               9013825
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 0.19000 0.01811 Na 0
KA 0.00000 0.50000 0.00000 0.36000 0.01811 K 0
NaAm 0.03500 0.50000 0.07650 0.13000 0.02153 Na 0
KAm 0.03500 0.50000 0.07650 0.25000 0.02153 K 0
NaA2 0.00000 0.46250 0.00000 0.02000 0.02660 Na 0
KA2 0.00000 0.46250 0.00000 0.05000 0.02660 K 0
CaM4 0.00000 0.28190 0.50000 0.57000 0.00937 Ca 0
NaM4 0.00000 0.28190 0.50000 0.42000 0.00937 Na 0
Fe2+M4 0.00000 0.28190 0.50000 0.01000 0.00937 Fe 0
MgM1 0.00000 0.09190 0.50000 0.15000 0.00722 Mg 0
FeM1 0.00000 0.09190 0.50000 0.85000 0.00722 Fe 0
AlM2 0.00000 0.18050 0.00000 0.63000 0.00671 Al 0
Fe2+M2 0.00000 0.18050 0.00000 0.11000 0.00671 Fe 0
Fe3+M2 0.00000 0.18050 0.00000 0.23000 0.00671 Fe 0
TiM2 0.00000 0.18050 0.00000 0.03000 0.00671 Ti 0
MgM3 0.00000 0.00000 0.00000 0.03000 0.00697 Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.87000 0.00697 Fe 0
MnM3 0.00000 0.00000 0.00000 0.10000 0.00697 Mn 0
SiT1 0.27690 0.08800 0.30270 0.50000 0.00583 Si 0
AlT1 0.27690 0.08800 0.30270 0.50000 0.00583 Al 0
SiT2 0.29170 0.17420 0.81720 1.00000 0.00570 Si 0
O1 0.10200 0.09590 0.20720 1.00000 0.00950 O 0
O2 0.12040 0.17740 0.74760 1.00000 0.00874 O 0
O3 0.10990 0.00000 0.70810 1.00000 0.01102 O 0
O4 0.37120 0.25110 0.79950 1.00000 0.00950 O 0
O5 0.35170 0.13740 0.10490 1.00000 0.01077 O 0
O6 0.33930 0.12000 0.60570 1.00000 0.01127 O 0
O7 0.32820 0.00000 0.29220 1.00000 0.01545 O 0
H 0.19200 0.00000 0.74900 1.00000 0.01393 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
;
2023-05-23T09:21:31+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 0007271
