#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/53/9015384.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_9015384
loop_
_publ_author_name
'Sokol, E. V.'
'Seryotkin, Y. V.'
'Bul'bak, T. A.'
_publ_section_title
;
 Na-Li-Be-rich cordierite from the Murzinka pegmatite field, Middle Urals, Russia
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              565
_journal_page_last               575
_journal_paper_doi               10.1127/0935-1221/2010/0022-2013
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source
'Murzinka pegmatite field, MIddle Ural Mountains, Russia'
_chemical_formula_sum
'Al3.8 Be0.16 Fe0.3 H1.292 Li0.06 Mg1.66 Mn0.02 Na0.235 O18.646 Si5'
_chemical_name_mineral           Cordierite
_space_group_IT_number           66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0046
_cell_length_b                   9.73133
_cell_length_c                   9.31989
_cell_volume                     1542.231
_database_code_amcsd             0017555
_exptl_crystal_density_diffrn    2.619
_cod_original_formula_sum
'Na.235 O18.646 Mn.02 Li.06 Fe.3 Mg1.66 Be.16 Al3.8 Si5 H1.292'
_cod_database_code               9015384
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,1/2+z
1/2-x,1/2+y,1/2+z
x,-y,1/2-z
1/2+x,1/2-y,1/2-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
Na 0.00000 0.00000 0.00000 0.23500 0.02800 Na 0
Wat 0.00000 0.00000 0.25000 0.64600 0.09800 O 2
MnM 0.33634 0.00000 0.25000 0.01000 0.00896 Mn 0
LiM 0.33634 0.00000 0.25000 0.03000 0.00896 Li 0
FeM 0.33634 0.00000 0.25000 0.13000 0.00896 Fe 0
MgM 0.33634 0.00000 0.25000 0.83000 0.00896 Mg 0
FeT1 0.25000 0.25000 0.25013 0.02000 0.00804 Fe 0
BeT1 0.25000 0.25000 0.25013 0.08000 0.00804 Be 0
AlT1 0.25000 0.25000 0.25013 0.90000 0.00804 Al 0
SiT1 0.50000 0.00000 0.25000 1.00000 0.00641 Si 0
AlT2 0.05067 0.30862 0.00000 1.00000 0.00613 Al 0
SiT2_1 0.19207 0.07856 0.00000 1.00000 0.00603 Si 0
SiT2_2 0.13576 0.23679 0.50000 1.00000 0.00602 Si 0
O1 0.24647 0.10427 0.14143 1.00000 0.00960 O 0
O2 0.17344 0.30910 0.35836 1.00000 0.00970 O 0
O3 0.06214 0.41602 0.15108 1.00000 0.00940 O 0
O4 0.12035 0.18247 0.00000 1.00000 0.01460 O 0
O5 0.16398 -0.07867 0.00000 1.00000 0.01300 O 0
O6 -0.04327 0.24567 0.00000 1.00000 0.01380 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:02+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
;
2024-08-07T19:40:15+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'SiT2'  converted to 'SiT2_1'
duplicated label 'SiT2' at index 12 converted to 'SiT2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017555
