#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002291.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_9002291
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 25
;
_journal_name_full               'American Mineralogist'
_journal_page_first              407
_journal_page_last               419
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al0.24 Ca0.94 F0.04 Fe0.6 H0.96 K1.32 Mg3.75 Na1.15 O23.96 Si7.52 Ti0.89'
_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                   9.987
_cell_length_b                   18.061
_cell_length_c                   5.298
_cell_volume                     923.881
_database_code_amcsd             0002375
_exptl_crystal_density_diffrn    3.184
_cod_original_formula_sum
'O23.96 F.04 Si7.52 Al.24 Ti.89 Fe.6 Mg3.75 Ca.94 Na1.15 K1.32 H.96'
_cod_database_code               9002291
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 0.11065 0.08676 0.22057 1.00000 O 0
O2 0.11739 0.16911 0.72330 1.00000 O 0
O3 0.10555 0.00000 0.71168 0.50000 O 0
F3 0.10555 0.00000 0.71168 0.02000 F 0
O-H3 0.10555 0.00000 0.71168 0.48000 O 1
O4 0.36046 0.24851 0.79930 1.00000 O 0
O5 0.34411 0.12955 0.09409 1.00000 O 0
O6 0.34210 0.11844 0.59172 1.00000 O 0
O7 0.33343 0.00000 0.30618 1.00000 O 0
SiT1 0.27727 0.08507 0.30115 0.94000 Si 0
AlT1 0.27727 0.08507 0.30115 0.03000 Al 0
TiT1 0.27727 0.08507 0.30115 0.03000 Ti 0
SiT2 0.28525 0.17158 0.80554 0.94000 Si 0
AlT2 0.28525 0.17158 0.80554 0.03000 Al 0
TiT2 0.28525 0.17158 0.80554 0.03000 Ti 0
FeM1 0.00000 0.08334 0.50000 0.12000 Fe 0
TiM1 0.00000 0.08334 0.50000 0.13000 Ti 0
MgM1 0.00000 0.08334 0.50000 0.75000 Mg 0
FeM2 0.00000 0.17966 0.00000 0.12000 Fe 0
TiM2 0.00000 0.17966 0.00000 0.13000 Ti 0
MgM2 0.00000 0.17966 0.00000 0.75000 Mg 0
FeM3 0.00000 0.00000 0.00000 0.12000 Fe 0
TiM3 0.00000 0.00000 0.00000 0.13000 Ti 0
MgM3 0.00000 0.00000 0.00000 0.75000 Mg 0
CaM4 0.00000 0.27673 0.50000 0.47000 Ca 0
NaM4 0.00000 0.27673 0.50000 0.53000 Na 0
NaA 0.00000 0.50000 0.00000 0.03000 Na 0
KA 0.00000 0.50000 0.00000 0.44000 K 0
NaAM 0.03707 0.50000 0.07636 0.03000 Na 0
KAM 0.03707 0.50000 0.07636 0.44000 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
;
2023-05-10T18:47:56+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 0002375
