#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002295.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_9002295
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 29
;
_journal_name_full               'American Mineralogist'
_journal_page_first              407
_journal_page_last               419
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al0.24 Ca Fe5 H2 K1.29 Mg4.05 Na1.09 O24 Si7.52 Ti0.69'
_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                 104.81
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.039
_cell_length_b                   18.068
_cell_length_c                   5.298
_cell_volume                     929.051
_database_code_amcsd             0002379
_exptl_crystal_density_diffrn    4.039
_cod_original_formula_sum
'O24 Si7.52 Al.24 Ti.69 Fe5 Mg4.05 Ca Na1.09 K1.29 H2'
_cod_database_code               9002295
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 0.10999 0.08696 0.21937 1.00000 ? O 0
O2 0.11772 0.17023 0.72475 1.00000 ? O 0
O3 0.10602 0.00000 0.71355 0.28000 ? O 0
O-h3 0.10602 0.00000 0.71355 0.72000 ? O 0
O4 0.36167 0.24806 0.79769 1.00000 ? O 0
O5 0.34327 0.12983 0.09611 1.00000 ? O 0
O6 0.34014 0.11726 0.59290 1.00000 ? O 0
O7 0.33193 0.00000 0.30365 1.00000 ? O 0
SiT1 0.27532 0.08519 0.30053 0.94000 ? Si 0
AlT1 0.27532 0.08519 0.30053 0.03000 ? Al 0
TiT1 0.27532 0.08519 0.30053 0.03000 ? Ti 0
SiT2 0.28475 0.17173 0.80625 0.94000 ? Si 0
AlT2 0.28475 0.17173 0.80625 0.03000 ? Al 0
TiT2 0.28475 0.17173 0.80625 0.03000 ? Ti 0
FeM1 0.00000 0.08675 0.50000 1.00000 ? Fe 0
TiM1 0.00000 0.08675 0.50000 0.09000 ? Ti 0
MgM1 0.00000 0.08675 0.50000 0.81000 ? Mg 0
FeM2 0.00000 0.17994 0.00000 1.00000 ? Fe 0
TiM2 0.00000 0.17994 0.00000 0.09000 ? Ti 0
MgM2 0.00000 0.17994 0.00000 0.81000 ? Mg 0
FeM3 0.00000 0.00000 0.00000 1.00000 ? Fe 0
TiM3 0.00000 0.00000 0.00000 0.09000 ? Ti 0
MgM3 0.00000 0.00000 0.00000 0.81000 ? Mg 0
CaM4 0.00000 0.27748 0.50000 0.50000 ? Ca 0
NaM4 0.00000 0.27748 0.50000 0.50000 ? Na 0
NaA 0.00000 0.50000 0.00000 0.03000 ? Na 0
KA 0.00000 0.50000 0.00000 0.43000 ? K 0
NaAM 0.02795 0.50000 0.05721 0.03000 ? Na 0
KAM 0.02795 0.50000 0.05721 0.43000 ? K 0
H 0.20936 0.00000 0.76850 1.00000 0.01267 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
;
2023-05-18T08:40:16+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 0002379
