#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002339.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_9002339
loop_
_publ_author_name
'Oberti, R.'
'Caballero, J. M.'
'Ottolini, L.'
'Lopez-Andres S'
'Herreros, V.'
_publ_section_title
;
 Sodic-ferripedrizite, a new monoclinic amphibole
 bridging the magnesium-iron-manganese-lithium and the sodium-calcium groups
 Note: site occupancy unknown
 Sample: crystal P(2)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              578
_journal_page_last               585
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al0.2 Ca0.04 F0.94 Fe1.98 H1.06 K0.03 Li2.48 Mg1.76 Na1.32 O23.06 Si8'
_chemical_name_mineral           Sodic-ferripedrizite
_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                 102.52
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.534
_cell_length_b                   17.785
_cell_length_c                   5.278
_cell_volume                     873.668
_database_code_amcsd             0002423
_exptl_crystal_density_diffrn    3.123
_cod_original_formula_sum
'O23.06 F.94 Si8 Fe1.98 Mg1.76 Al.2 Li2.48 Na1.32 Ca.04 K.03 H1.06'
_cod_database_code               9002339
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 0.11160 0.09060 0.20810 1.00000 ? O 0
O2 0.12100 0.17260 0.73110 1.00000 ? O 0
O-h3 0.11580 0.00000 0.69660 0.53000 ? O 0
F3 0.11580 0.00000 0.69660 0.47000 ? F 0
O4 0.37270 0.25070 0.78560 1.00000 ? O 0
O5 0.35440 0.12920 0.06790 1.00000 ? O 0
O6 0.34690 0.11980 0.56800 1.00000 ? O 0
O7 0.34070 0.00000 0.28330 1.00000 ? O 0
SiT1 0.28350 0.08640 0.28110 1.00000 ? Si 0
SiT2 0.29530 0.17150 0.78940 1.00000 ? Si 0
FeM1 0.00000 0.08570 0.50000 0.16000 ? Fe 0
MgM1 0.00000 0.08570 0.50000 0.88000 ? Mg 0
FeM2 0.00000 0.17940 0.00000 0.83000 ? Fe 0
AlM2 0.00000 0.17940 0.00000 0.10000 ? Al 0
LiM3 0.00000 0.00000 0.00000 0.88000 ? Li 0
NaM4 0.00000 0.27020 0.50000 0.18000 ? Na 0
CaM4 0.00000 0.27020 0.50000 0.02000 ? Ca 0
LiM4* 0.00000 0.24350 0.50000 0.80000 0.00013 Li 0
KA 0.00000 0.50000 0.00000 0.03000 ? K 0
NaAm 0.06710 0.50000 0.13640 0.48000 ? Na 0
H 0.19730 0.00000 0.75800 0.53000 0.00046 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
;
2023-05-18T08:40:20+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
;
2024-08-02T12:20:18+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 0002423
