#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002290.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_9002290
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 24
;
_journal_name_full               'American Mineralogist'
_journal_page_first              407
_journal_page_last               419
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al0.32 Ca0.9 Fe H1.2 K1.29 Mg3.4 Na1.22 O24 Si7.44 Ti0.84'
_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                 104.77
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.022
_cell_length_b                   18.075
_cell_length_c                   5.300
_cell_volume                     928.359
_database_code_amcsd             0002374
_exptl_crystal_density_diffrn    3.205
_cod_original_formula_sum
'O24 Si7.44 Al.32 Ti.84 Fe Mg3.4 Ca.9 Na1.22 K1.29 H1.2'
_cod_database_code               9002290
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 0.11043 0.08715 0.22008 1.00000 O 0
O2 0.11769 0.16946 0.72398 1.00000 O 0
O3 0.10564 0.00000 0.71239 0.40000 O 0
O-H3 0.10564 0.00000 0.71239 0.60000 O 1
O4 0.36103 0.24809 0.79932 1.00000 O 0
O5 0.34330 0.12924 0.09349 1.00000 O 0
O6 0.34074 0.11786 0.59114 1.00000 O 0
O7 0.33206 0.00000 0.30411 1.00000 O 0
SiT1 0.27632 0.08517 0.30071 0.93000 Si 0
AlT1 0.27632 0.08517 0.30071 0.04000 Al 0
TiT1 0.27632 0.08517 0.30071 0.03000 Ti 0
SiT2 0.28490 0.17145 0.80547 0.93000 Si 0
AlT2 0.28490 0.17145 0.80547 0.04000 Al 0
TiT2 0.28490 0.17145 0.80547 0.03000 Ti 0
FeM1 0.00000 0.08556 0.50000 0.20000 Fe 0
TiM1 0.00000 0.08556 0.50000 0.12000 Ti 0
MgM1 0.00000 0.08556 0.50000 0.68000 Mg 0
FeM2 0.00000 0.18052 0.00000 0.20000 Fe 0
TiM2 0.00000 0.18052 0.00000 0.12000 Ti 0
MgM2 0.00000 0.18052 0.00000 0.68000 Mg 0
FeM3 0.00000 0.00000 0.00000 0.20000 Fe 0
TiM3 0.00000 0.00000 0.00000 0.12000 Ti 0
MgM3 0.00000 0.00000 0.00000 0.68000 Mg 0
CaM4 0.00000 0.27711 0.50000 0.45000 Ca 0
NaM4 0.00000 0.27711 0.50000 0.55000 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 0.03424 0.50000 0.07619 0.04000 Na 0
KAM 0.03424 0.50000 0.07619 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
;
2023-05-10T18:47:55+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
;
2024-08-02T12:20:15+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 0002374
