#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004607.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_9004607
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Pilati, T.'
_publ_section_title
;
 Structure refinement of bazzite from pegmatitic and miarolitic occurrences
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1419
_journal_page_last               1424
_journal_paper_doi               10.2113/gscanmin.38.6.1419
_journal_volume                  38
_journal_year                    2000
_chemical_compound_source        'Tordal, Norway'
_chemical_formula_sum
'Al0.12 Be2.91 Cs0.14 Fe0.52 H0.26 Li0.09 Na0.36 O18.86 Sc1.36 Si6'
_chemical_name_mineral           Bazzite
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.555
_cell_length_b                   9.555
_cell_length_c                   9.160
_cell_volume                     724.248
_database_code_amcsd             0005700
_exptl_crystal_density_diffrn    2.832
_cod_original_formula_sum
'(Sc1.36 Fe.52 Al.12) Si6 Cs.14 O18.86 Na.36 (Be2.91 Li.09) H.26'
_cod_database_code               9004607
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-y,1/2-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
ScA 0.66667 0.33333 0.25000 0.68000 0.00659 Sc 0
FeA 0.66667 0.33333 0.25000 0.26000 0.00659 Fe 0
AlA 0.66667 0.33333 0.25000 0.06000 0.00659 Al 0
Si 0.37370 0.09899 0.00000 1.00000 0.00481 Si 0
Cs 0.00000 0.00000 0.25000 0.14000 0.03103 Cs 0
Wat 0.00000 0.00000 0.25000 0.86000 0.03103 O 2
Na 0.00000 0.00000 0.00000 0.36000 0.02229 Na 0
O1 0.29980 0.21860 0.00000 1.00000 0.01165 O 0
O2 0.48130 0.12860 0.14450 1.00000 0.01001 O 0
Be 0.50000 0.50000 0.25000 0.97000 0.00836 Be 0
Li 0.50000 0.50000 0.25000 0.03000 0.00836 Li 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
;
2023-05-18T11:38:19+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 0005700
