#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004460.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_9004460
loop_
_publ_author_name
'Hawthorne, F. C.'
'Burns, P. C.'
_publ_section_title
;
 The crystal structure of jorgensenite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1509
_journal_page_last               1513
_journal_volume                  35
_journal_year                    1997
_chemical_formula_sum            'Al6 Ba1.2 F32 H2 Na2 O2 Sr5.8'
_chemical_name_mineral           Jorgensenite
_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                 101.70
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.059
_cell_length_b                   10.974
_cell_length_c                   7.277
_cell_volume                     1255.791
_database_code_amcsd             0005533
_exptl_crystal_density_diffrn    4.027
_cod_original_formula_sum        'Sr5.8 Ba1.2 Al6 Na2 (O2 F32) H2'
_cod_database_code               9004460
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
SrX1 0.00000 0.00000 0.00000 1.00000 Sr 0
SrX2 0.26150 0.00000 0.12910 0.40000 Sr 0
BaX2 0.26150 0.00000 0.12910 0.60000 Ba 0
SrX3 0.35130 0.19470 0.69520 1.00000 Sr 0
Al1 0.16310 0.00000 0.54080 1.00000 Al 0
Al2 0.10800 0.24300 0.79730 1.00000 Al 0
Na1 0.00000 0.50000 0.00000 1.00000 Na 0
Na2 0.00000 0.50000 0.50000 1.00000 Na 0
O-H1 0.42250 0.00000 0.71580 1.00000 O 1
F2 0.24290 0.00000 0.75330 1.00000 F 0
F3 0.09510 0.00000 0.31360 1.00000 F 0
F4 0.11510 0.36600 0.96700 1.00000 F 0
F5 0.22650 0.11630 0.45120 1.00000 F 0
F6 0.22020 0.25350 0.81040 1.00000 F 0
F7 0.00250 0.22820 0.21010 1.00000 F 0
F8 0.09460 0.35560 0.61350 1.00000 F 0
F9 0.09980 0.11820 0.62250 1.00000 F 0
F10 0.12600 0.13520 0.99100 1.00000 F 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
;
2023-05-10T18:49:08+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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:34+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005533
