#------------------------------------------------------------------------------
#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003458.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_9003458
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_compound_source        'Pedriza massif, Sierra de Guadarrama, Spain'
_chemical_formula_sum
;Al0.1 Ca0.11 F0.7 Fe2.06 H1.3 K0.232 Li1.35 Mg1.47 Mn0.12 Na2.411 O23.3 Si8
 Ti0.12 Zn0.4
;
_chemical_name_mineral           Ferri-leakeite
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 0003548 Ferriwhittakerite
2 mineral current AMCSD 0020051 Ferri-leakeite
_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                 103.63
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.712
_cell_length_b                   17.851
_cell_length_c                   5.297
_cell_volume                     892.473
_exptl_crystal_density_diffrn    3.283
_cod_original_formula_sum
;Na2.411 K.232 Mg1.47 Fe2.06 Zn.4 Al.1 Ti.12 Li1.35 Mn.12 Ca.11 H1.3 Si8 O23.3
 F.7
;
_cod_database_code               9003458
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 0.13900 0.02824 Na 0
KA 0.00000 0.50000 0.00000 0.02800 0.02824 K 0
NaAm 0.05480 0.50000 0.11260 0.50100 0.02799 Na 0
KAm 0.05480 0.50000 0.11260 0.10200 0.02799 K 0
MgM1 0.00000 0.08670 0.50000 0.69000 0.00975 Mg 0
FeM1 0.00000 0.08670 0.50000 0.22500 0.00975 Fe 0
ZnM1 0.00000 0.08670 0.50000 0.08500 0.00975 Zn 0
FeM2 0.00000 0.17980 0.00000 0.74000 0.00773 Fe 0
AlM2 0.00000 0.17980 0.00000 0.05000 0.00773 Al 0
TiM2 0.00000 0.17980 0.00000 0.06000 0.00773 Ti 0
ZnM2 0.00000 0.17980 0.00000 0.11500 0.00773 Zn 0
MgM2 0.00000 0.17980 0.00000 0.03500 0.00773 Mg 0
LiM3 0.00000 0.00000 0.00000 0.73000 0.01241 Li 0
MnM3 0.00000 0.00000 0.00000 0.12000 0.01241 Mn 0
FeM3 0.00000 0.00000 0.00000 0.13000 0.01241 Fe 0
MgM3 0.00000 0.00000 0.00000 0.02000 0.01241 Mg 0
LiM4 0.00000 0.27580 0.50000 0.31000 0.01570 Li 0
CaM4 0.00000 0.27580 0.50000 0.05500 0.01570 Ca 0
NaM4 0.00000 0.27580 0.50000 0.63500 0.01570 Na 0
H 0.21800 0.00000 0.78600 0.65000 0.02267 H 0
SiT1 0.28090 0.08590 0.28900 1.00000 0.00697 Si 0
SiT2 0.29160 0.17090 0.79910 1.00000 0.00798 Si 0
O1 0.11100 0.09070 0.21210 1.00000 0.00874 O 0
O2 0.11950 0.17110 0.73250 1.00000 0.00975 O 0
O3 0.11310 0.00000 0.70050 0.65000 0.01608 O 0
F3 0.11310 0.00000 0.70050 0.35000 0.01608 F 0
O4 0.36600 0.25070 0.79690 1.00000 0.01229 O 0
O5 0.35130 0.12900 0.08020 1.00000 0.01279 O 0
O6 0.34400 0.12020 0.57690 1.00000 0.01178 O 0
O7 0.33620 0.00000 0.29600 1.00000 0.01064 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
;
2023-05-23T09:17:39+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 0003548
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003548
2 AMCSD 0020051
