#------------------------------------------------------------------------------
#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003457.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_9003457
loop_
_publ_author_name
'Oberti, R.'
'Camara, F.'
'Caballero, J. M.'
_publ_section_title
;
 Ferri-ottoliniite and ferriwhittakerite, two new end-members of the new
 Group 5 for monoclinic amphiboles
;
_journal_name_full               'American Mineralogist'
_journal_page_first              888
_journal_page_last               893
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum
;Al0.1 Ca0.06 F0.47 Fe2.63 H1.51 K0.125 Li1.66 Mg1.35 Mn0.13 Na1.376 O23.51
 Si8 Ti0.06 Zn0.31
;
_chemical_compound_source        'Pedriza massif, Sierra de Guadarrama, Spain'
_chemical_name_mineral           Clino-ferri-holmquistite
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_status
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral old     AMCSD 0003547 Ferri-ottoliniite
2 mineral current AMCSD 0020050 Clino-ferri-holmquistite
_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                 102.54
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.535
_cell_length_b                   17.876
_cell_length_c                   5.294
_cell_volume                     880.824
_exptl_crystal_density_diffrn    3.297
_cod_original_formula_sum
;Na1.376 K.125 Mg1.35 Fe2.63 Zn.31 Al.1 Ti.06 Li1.66 Mn.13 Ca.06 Si8 H1.51
 O23.51 F.47
;
_cod_database_code               9003457
loop_
_symmetry_equiv_pos_as_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 0.00203 Na 0
KA 0.00000 0.50000 0.00000 0.01500 0.00203 K 0
NaAm 0.06700 0.50000 0.13600 0.29800 0.03470 Na 0
KAm 0.06700 0.50000 0.13600 0.05500 0.03470 K 0
MgM1 0.00000 0.08820 0.50000 0.60500 0.01064 Mg 0
FeM1 0.00000 0.08820 0.50000 0.27500 0.01064 Fe 0
ZnM1 0.00000 0.08820 0.50000 0.12000 0.01064 Zn 0
FeM2 0.00000 0.18130 0.00000 0.85500 0.00861 Fe 0
AlM2 0.00000 0.18130 0.00000 0.05000 0.00861 Al 0
TiM2 0.00000 0.18130 0.00000 0.03000 0.00861 Ti 0
ZnM2 0.00000 0.18130 0.00000 0.03500 0.00861 Zn 0
MgM2 0.00000 0.18130 0.00000 0.03000 0.00861 Mg 0
LiM3 0.00000 0.00000 0.00000 0.42000 0.01165 Li 0
MnM3 0.00000 0.00000 0.00000 0.13000 0.01165 Mn 0
FeM3 0.00000 0.00000 0.00000 0.37000 0.01165 Fe 0
MgM3 0.00000 0.00000 0.00000 0.08000 0.01165 Mg 0
LiM4 0.00000 0.27430 0.50000 0.46000 0.03318 Li 0
CaM4 0.00000 0.27430 0.50000 0.02000 0.03318 Ca 0
NaM4 0.00000 0.27430 0.50000 0.26000 0.03318 Na 0
LiM4* 0.00000 0.24770 0.50000 0.16000 0.02432 Li 0
CaM4* 0.00000 0.24770 0.50000 0.01000 0.02432 Ca 0
NaM4* 0.00000 0.24770 0.50000 0.09000 0.02432 Na 0
SiT1 0.28560 0.08600 0.28060 1.00000 0.00963 Si 0
SiT2 0.29570 0.17070 0.78950 1.00000 0.00912 Si 0
H 0.20400 0.00000 0.77100 0.75500 0.00646 H 0
O1 0.11260 0.09070 0.20630 1.00000 0.01089 O 0
O2 0.12130 0.17260 0.73260 1.00000 0.01165 O 0
O3 0.11410 0.00000 0.70130 0.75500 0.01558 O 0
F3 0.11410 0.00000 0.70130 0.23500 0.01558 F 0
O4 0.37270 0.25020 0.78680 1.00000 0.01406 O 0
O5 0.35440 0.12940 0.06760 1.00000 0.01216 O 0
O6 0.34540 0.12040 0.56580 1.00000 0.01267 O 0
O7 0.33800 0.00000 0.28390 1.00000 0.01355 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:17:40+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
_database_code_amcsd 0003547
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003547
2 AMCSD 0020050
