#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002296.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_9002296
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 30
;
_journal_name_full               'American Mineralogist'
_journal_page_first              407
_journal_page_last               419
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al0.08 Ca0.84 F0.02 Fe1.55 H1.18 K1.29 Mg2.9 Na1.28 O23.98 Si7.76 Ti0.71'
_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                 104.72
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.031
_cell_length_b                   18.096
_cell_length_c                   5.299
_cell_volume                     930.310
_database_code_amcsd             0002380
_exptl_crystal_density_diffrn    3.248
_cod_original_formula_sum
'O23.98 F.02 Si7.76 Al.08 Ti.71 Fe1.55 Mg2.9 Ca.84 Na1.28 K1.29 H1.18'
_cod_database_code               9002296
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 0.11020 0.08753 0.21918 1.00000 O 0
O2 0.11821 0.16972 0.72407 1.00000 O 0
O3 0.10568 0.00000 0.71243 0.40000 O 0
F3 0.10568 0.00000 0.71243 0.01000 F 0
O-H3 0.10568 0.00000 0.71243 0.59000 O 1
O4 0.36175 0.24737 0.79964 1.00000 O 0
O5 0.34354 0.12883 0.09260 1.00000 O 0
O6 0.34110 0.11792 0.59096 1.00000 O 0
O7 0.33099 0.00000 0.30392 1.00000 O 0
SiT1 0.27612 0.08507 0.29960 0.97000 Si 0
AlT1 0.27612 0.08507 0.29960 0.01000 Al 0
TiT1 0.27612 0.08507 0.29960 0.02000 Ti 0
SiT2 0.28496 0.17119 0.80447 0.97000 Si 0
AlT2 0.28496 0.17119 0.80447 0.01000 Al 0
TiT2 0.28496 0.17119 0.80447 0.02000 Ti 0
FeM1 0.00000 0.08597 0.50000 0.31000 Fe 0
TiM1 0.00000 0.08597 0.50000 0.11000 Ti 0
MgM1 0.00000 0.08597 0.50000 0.58000 Mg 0
FeM2 0.00000 0.18074 0.00000 0.31000 Fe 0
TiM2 0.00000 0.18074 0.00000 0.11000 Ti 0
MgM2 0.00000 0.18074 0.00000 0.58000 Mg 0
FeM3 0.00000 0.00000 0.00000 0.31000 Fe 0
TiM3 0.00000 0.00000 0.00000 0.11000 Ti 0
MgM3 0.00000 0.00000 0.00000 0.58000 Mg 0
CaM4 0.00000 0.27695 0.50000 0.42000 Ca 0
NaM4 0.00000 0.27695 0.50000 0.58000 Na 0
NaA 0.00000 0.50000 0.00000 0.04000 Na 0
KA 0.00000 0.50000 0.00000 0.43000 K 0
NaAM 0.03536 0.50000 0.07673 0.04000 Na 0
KAM 0.03536 0.50000 0.07673 0.43000 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
;
2023-05-10T18:47:57+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
;
2024-08-02T12:20:16+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 0002380
