#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017159.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_9017159
loop_
_publ_author_name
'Sokolova, E.'
'Hawthorne, F. C.'
'Abdu, Y. A.'
_publ_section_title
;
 From structure topology to chemical composition. XV. Titanium silicates:
 revision of the crystal structure and chemical formula of schullerite,
 Na2Ba2Mg2Ti2(Si2O7)2O2F2, from the Eifel volcanic region, Germany
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              715
_journal_page_last               772
_journal_volume                  51
_journal_year                    2013
_chemical_compound_source        'Eifel volcanic region, Germany'
_chemical_formula_sum
'Al0.005 Ba0.785 Ca0.215 F Fe0.63 K0.07 Mg0.395 Mn0.15 Na0.715 Nb0.045 O8 Si2 Sr0.07 Ti0.835 Zr0.01'
_chemical_name_mineral           Schullerite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.73
_cell_angle_beta                 99.55
_cell_angle_gamma                90.09
_cell_formula_units_Z            2
_cell_length_a                   5.396
_cell_length_b                   7.071
_cell_length_c                   10.226
_cell_volume                     379.056
_database_code_amcsd             0020054
_exptl_crystal_density_diffrn    3.882
_cod_data_source_file            inputs/fixed/downloads/07/07371.cif
_cod_data_source_block           07371
_cod_original_formula_sum
'Ti.835 Fe.63 Nb.045 Zr.01 Al.005 Si2 Ba.785 Sr.07 K.07 Mg.395 Na.715 Ca.215 Mn.15 O8 F'
_cod_database_code               9017159
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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
TiMH 0.31624 0.29918 0.70911 0.83500 0.00764 Ti 0
Fe3+MH 0.31624 0.29918 0.70911 0.10500 0.00764 Fe 0
NbMH 0.31624 0.29918 0.70911 0.04500 0.00764 Nb 0
ZrMH 0.31624 0.29918 0.70911 0.01000 0.00764 Zr 0
AlMH 0.31624 0.29918 0.70911 0.00500 0.00764 Al 0
Si1 0.18162 0.41608 0.27263 1.00000 0.00858 Si 0
Si2 0.17716 0.97192 0.27515 1.00000 0.00823 Si 0
BaAP 0.27134 0.76552 0.56608 0.78500 0.00990 Ba 0
SrAP 0.27134 0.76552 0.56608 0.07000 0.00990 Sr 0
KAP 0.27134 0.76552 0.56608 0.07000 0.00990 K 0
MgMO1 0.25709 0.11913 0.99788 0.39500 0.01566 Mg 0
Fe2+MO1 0.25709 0.11913 0.99788 0.35500 0.01566 Fe 0
NaMO1 0.25709 0.11913 0.99788 0.16500 0.01566 Na 0
Fe3+MO1 0.25709 0.11913 0.99788 0.08500 0.01566 Fe 0
NaMO2 0.24601 -0.37376 -0.00081 0.55000 0.01901 Na 0
CaMO2 0.24601 -0.37376 -0.00081 0.21500 0.01901 Ca 0
MnMO2 0.24601 -0.37376 -0.00081 0.15000 0.01901 Mn 0
Fe2+MO2 0.24601 -0.37376 -0.00081 0.08500 0.01901 Fe 0
O1 0.04750 1.09850 0.65434 1.00000 0.01180 O 0
O2 0.11850 0.92020 0.11411 1.00000 0.02030 O 0
O3 -0.04730 0.52140 0.33847 1.00000 0.01260 O 0
O4 0.44570 0.89970 0.34327 1.00000 0.01140 O 0
O5 0.80300 0.79210 0.67156 1.00000 0.01460 O 0
O6 0.44910 0.52330 0.34310 1.00000 0.01250 O 0
O7 0.13790 0.38240 0.11218 1.00000 0.02240 O 0
OXOM 0.36990 0.33120 0.88348 1.00000 0.02150 O 0
FXOA 0.38740 0.86790 0.88901 1.00000 0.03320 F 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
;
2023-05-23T09:20:29+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020054
