#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000458.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_9000458
loop_
_publ_author_name
'Dowty, E.'
_publ_section_title
;
 Crystal structure of joaquinite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              872
_journal_page_last               878
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'Ba2 Ce2 Fe1.04 H3 Na0.96 O28 Si8 Ti2'
_chemical_name_mineral           Joaquinite-(Ce)
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.67
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.516
_cell_length_b                   9.686
_cell_length_c                   11.833
_cell_volume                     1134.953
_database_code_amcsd             0000469
_exptl_crystal_density_diffrn    4.116
_cod_original_formula_sum        'Ba2 Ce2 Ti2 (Fe1.04 Na.96) Si8 O28 H3'
_cod_database_code               9000458
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
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
Ba 0.23660 0.00000 0.00580 1.00000 ? Ba 0
Ce 0.16670 0.74670 0.45180 1.00000 ? Ce 0
Ti 0.04900 0.73690 0.12760 1.00000 ? Ti 0
Fe1 0.00000 0.36940 0.50000 0.79000 ? Fe 0
Na1 0.00000 0.36940 0.50000 0.21000 ? Na 0
Fe2 0.00000 0.05400 0.50000 0.25000 ? Fe 0
Na2 0.00000 0.05400 0.50000 0.75000 ? Na 0
Si1 0.37730 0.73430 0.24260 1.00000 ? Si 0
Si2 0.30850 0.26740 0.24320 1.00000 ? Si 0
Si3 0.12060 0.03750 0.29170 1.00000 ? Si 0
Si4 0.09290 0.43650 0.27090 1.00000 ? Si 0
O1 0.00000 0.86700 0.00000 1.00000 0.00760 O 0
O2 0.00000 0.60600 0.00000 1.00000 0.01013 O 0
O3 0.11600 0.88100 0.25100 1.00000 0.01520 O 0
O4 0.18800 0.38500 0.19100 1.00000 0.01140 O 0
O5 0.22600 0.11500 0.23700 1.00000 0.01646 O 0
O6 0.23300 0.71500 0.13300 1.00000 0.00887 O 0
O7 0.47200 0.60500 0.22900 1.00000 0.02026 O 0
O8 0.08600 0.60400 0.26800 1.00000 0.01267 O 0
O9 0.37100 0.73700 0.37500 1.00000 0.01267 O 0
O10 0.41200 0.30300 0.37200 1.00000 0.01900 O 0
O11 0.14400 0.36800 0.40300 1.00000 0.01773 O 0
O12 0.17300 0.04400 0.44300 1.00000 0.02153 O 0
O13 0.36700 0.25400 0.13300 1.00000 0.01013 O 0
O14 0.43900 0.88000 0.20300 1.00000 0.02153 O 0
O-H 0.00000 0.57600 0.50000 1.00000 0.06333 O 1
Wat 0.00000 0.19900 0.00000 1.00000 0.03293 O 2
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
;
2023-05-10T18:46:19+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 0000469
