#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002300.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_9002300
loop_
_publ_author_name
'Oberti, R.'
'Vannucci, R.'
'Zanetti, A.'
'Tiepolo, M.'
'Brumm, R. C.'
_publ_section_title
;A Crystal Chemical re-evaluation of amphibole/melt and
 amphibole/clinopyroxene DTi values in petrogenetic studies SAMPLE 34
;
_journal_name_full               'American Mineralogist'
_journal_page_first              407
_journal_page_last               419
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al0.24 Ca0.68 F0.04 Fe0.7 H0.88 K0.64 Mg3.4 Na2.1 O23.96 Si7.52 Ti1.14'
_chemical_name_mineral           Richterite
_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                 104.36
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.908
_cell_length_b                   18.062
_cell_length_c                   5.307
_cell_volume                     920.059
_database_code_amcsd             0002384
_exptl_crystal_density_diffrn    3.175
_cod_original_formula_sum
'O23.96 F.04 Si7.52 Al.24 Ti1.14 Fe.7 Mg3.4 Ca.68 Na2.1 K.64 H.88'
_cod_database_code               9002300
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_type_symbol
_atom_site_attached_hydrogens
O1 0.11157 0.08668 0.21967 1.00000 O 0
O2 0.11714 0.16859 0.72307 1.00000 O 0
O3 0.10562 0.00000 0.71098 0.54000 O 0
F3 0.10562 0.00000 0.71098 0.02000 F 0
O-H3 0.10562 0.00000 0.71098 0.44000 O 1
O4 0.36149 0.24933 0.79818 1.00000 O 0
O5 0.34745 0.12944 0.09006 1.00000 O 0
O6 0.34335 0.11844 0.58772 1.00000 O 0
O7 0.33649 0.00000 0.29985 1.00000 O 0
SiT1 0.27977 0.08507 0.29738 0.94000 Si 0
AlT1 0.27977 0.08507 0.29738 0.03000 Al 0
TiT1 0.27977 0.08507 0.29738 0.03000 Ti 0
SiT2 0.28709 0.17117 0.80336 0.94000 Si 0
AlT2 0.28709 0.17117 0.80336 0.03000 Al 0
TiT2 0.28709 0.17117 0.80336 0.03000 Ti 0
FeM1 0.00000 0.08357 0.50000 0.14000 Fe 0
TiM1 0.00000 0.08357 0.50000 0.18000 Ti 0
MgM1 0.00000 0.08357 0.50000 0.68000 Mg 0
FeM2 0.00000 0.17997 0.00000 0.14000 Fe 0
TiM2 0.00000 0.17997 0.00000 0.18000 Ti 0
MgM2 0.00000 0.17997 0.00000 0.68000 Mg 0
FeM3 0.00000 0.00000 0.00000 0.14000 Fe 0
TiM3 0.00000 0.00000 0.00000 0.18000 Ti 0
MgM3 0.00000 0.00000 0.00000 0.68000 Mg 0
CaM4 0.00000 0.27598 0.50000 0.34000 Ca 0
NaM4 0.00000 0.27598 0.50000 0.66000 Na 0
NaA 0.00000 0.50000 0.00000 0.26000 Na 0
KA 0.00000 0.50000 0.00000 0.22000 K 0
NaAM 0.04240 0.50000 0.09737 0.26000 Na 0
KAM 0.04240 0.50000 0.09737 0.21000 K 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:47:58+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
;
2024-08-02T12:20:17+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 0002384
