#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/62/9016246.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_9016246
loop_
_publ_author_name
'Chukanov, N. V.'
'Pekov, I. V.'
'Rastsvetaeva, R. K.'
'Aksenov, S. M.'
'Zadov, A. E.'
'Van, K. V.'
'Blass, G.'
'Schuller, W.'
'Ternes, B.'
_publ_section_title
;
 Lileyite, Ba2(Na,Fe,Ca)3MgTi2(Si2O7)2O2F2, a new lamprophyllite-group
 mineral from the Eifel volcanic area, Germany
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              181
_journal_page_last               188
_journal_paper_doi               10.1127/0935-1221/2012/0024-2174
_journal_volume                  24
_journal_year                    2012
_chemical_compound_source        'Lohley quarry, Rhineland-Palatinate, Germany'
_chemical_formula_sum
'Ba1.5 Ca0.4 F1.6 Fe0.6 K0.3 Mg0.8 Mn0.2 Na1.9 Nb0.1 O16.4 Si4 Sr0.2 Ti2'
_chemical_name_mineral           Lileyite
_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                 96.349
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.905
_cell_length_b                   7.098
_cell_length_c                   5.405
_cell_volume                     758.966
_database_code_amcsd             0018776
_exptl_crystal_density_diffrn    3.803
_cod_original_formula_sum
'(Ba1.5 K.3 Sr.2) Na1.9 Ca.4 Fe.6 Mn.2 Mg.8 Ti2 Nb.1 Si4 O16.4 F1.6'
_cod_database_code               9016246
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
Ba 0.28270 0.00000 0.26230 0.75000 Ba 0
K 0.28270 0.00000 0.26230 0.15000 K 0
Sr 0.28270 0.00000 0.26230 0.10000 Sr 0
Na1 0.00000 0.00000 0.00000 1.00000 Na 0
Na2 0.00000 0.25940 0.50000 0.45000 Na 0
Ca2 0.00000 0.25940 0.50000 0.20000 Ca 0
Fe2 0.00000 0.25940 0.50000 0.25000 Fe 0
Mn2 0.00000 0.25940 0.50000 0.10000 Mn 0
Mg 0.00000 0.50000 0.00000 0.80000 Mg 0
Fe 0.00000 0.50000 0.00000 0.10000 Fe 0
Ti1 0.00000 0.50000 0.00000 0.10000 Ti 0
Ti2 0.14580 0.00000 0.70680 0.95000 Ti 0
Nb 0.14580 0.00000 0.70680 0.05000 Nb 0
Si 0.13860 0.28190 0.20410 1.00000 Si 0
O1 0.17130 0.18890 0.46570 1.00000 O 0
O2 0.17150 0.18760 0.97140 1.00000 O 0
O3 0.16960 0.50000 0.21640 1.00000 O 0
O4 0.05790 0.28670 0.17350 1.00000 O 0
O5 0.06040 0.00000 0.66710 1.00000 O 0
F 0.44430 0.00000 0.28480 0.80000 F 0
OF 0.44430 0.00000 0.28480 0.20000 O 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
;
2023-05-23T09:21:48+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_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:17+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ti'  converted to 'Ti1'
duplicated label 'Ti' at index 11 converted to 'Ti2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018776
