#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009317.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_9009317
loop_
_publ_author_name
'Mazzi, F.'
'Galli, E.'
'Gottardi, G.'
_publ_section_title
;
 Crystal structure refinement of two tetragonal edingtonites
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              373
_journal_page_last               382
_journal_volume                  1984
_journal_year                    1984
_chemical_compound_source        'Old Kilpatrick, Dumbartonshire, Scotland'
_chemical_formula_sum
'Al1.94 Ba0.879 H7.5 K0.025 Na0.03 O13.75 Si3.06'
_chemical_name_mineral           Edingtonite
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.584
_cell_length_b                   9.584
_cell_length_c                   6.524
_cell_volume                     599.249
_database_code_amcsd             0014791
_exptl_crystal_density_diffrn    2.706
_cod_original_formula_sum
'Ba.879 Na.03 K.025 (Si3.06 Al1.94) O13.75 H7.5'
_cod_database_code               9009317
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
y,-x,-z
1/2-x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,x,-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
Ba1 0.50000 0.00000 0.64094 0.87900 ? Ba 0
Na2 0.50000 0.00000 0.56820 0.03000 ? Na 0
K2 0.50000 0.00000 0.56820 0.02500 ? K 0
SiT1 0.00000 0.00000 0.00000 0.61200 ? Si 0
AlT1 0.00000 0.00000 0.00000 0.38800 ? Al 0
SiT2 -0.17305 0.09353 0.38143 0.61200 ? Si 0
AlT2 -0.17305 0.09353 0.38143 0.38800 ? Al 0
O1 0.17405 0.32595 0.62263 1.00000 ? O 0
O2/3 -0.04438 0.19586 0.46509 1.00000 ? O 0
O4/5 -0.13730 0.03829 0.14457 1.00000 ? O 0
Ow1 0.17470 0.32530 0.14450 0.93900 0.04053 O 0
Ow2 0.37900 0.12100 -0.01950 0.93600 0.05509 O 0
H1 0.23850 0.36930 0.05940 0.93900 0.04433 H 0
H2 0.41340 0.20200 0.04350 0.93600 0.05699 H 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
;
2023-05-18T08:42:42+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 0014791
