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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012184.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_9012184
loop_
_publ_author_name
'Knop, O.'
'Cameron, T. S.'
'Jochem, K.'
_publ_section_title
;
 What is the true space group of weberite?
 Sample: I2mb refinement, T = 133 K
 Note: z(F6) corrected
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              213
_journal_page_last               221
_journal_paper_doi               10.1016/0022-4596(82)90231-6
_journal_volume                  43
_journal_year                    1982
_chemical_compound_source        'Ivigtut, Greenland'
_chemical_formula_sum            'Al F7 Mg Na2'
_chemical_name_mineral           Weberite
_symmetry_space_group_name_H-M   'I 2 m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.051
_cell_length_b                   9.968
_cell_length_c                   7.285
_cell_formula_units_Z            4
_cell_volume                     512.022
_database_code_amcsd             0013484
_diffrn_ambient_temperature      133
_exptl_crystal_density_diffrn    2.987
_cod_original_formula_sum        'Na2 Mg Al F7'
_cod_database_code               9012184
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,1/2+y,1/2-z
1/2+x,+y,-z
x,-y,z
1/2+x,1/2-y,1/2+z
x,1/2-y,1/2-z
1/2+x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.01210 0.01220 0.04320 0.00000 -0.00330 0.00000
Na2 0.01420 0.02530 0.01230 0.00000 0.00000 0.00700
Mg 0.00520 0.00470 0.00780 0.00000 0.00050 0.00000
Al 0.00530 0.00520 0.00780 0.00000 0.00000 -0.00120
F1 0.00540 0.01400 0.01180 0.00000 0.00130 0.00000
F3 0.01270 0.01110 0.01000 -0.00120 -0.00100 0.00000
F5 0.00870 0.00880 0.01340 0.00020 -0.00010 -0.00300
F6 0.00950 0.00950 0.01540 0.00410 0.00300 -0.00450
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 0.25360 0.00000 0.49580
Na2 0.00000 0.25000 0.75000
Mg 0.25200 0.00000 0.99920
Al 0.00140 0.25000 0.25000
F1 0.00130 0.00000 0.88620
F3 0.00230 0.16440 0.47130
F5 0.18750 0.13820 0.18220
F6 0.31850 0.13670 0.82090
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013484
