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#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/21/9012181.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_9012181
loop_
_publ_author_name
'Knop, O.'
'Cameron, T. S.'
'Jochem, K.'
_publ_section_title
;
 What is the true space group of weberite?
 Sample: I2_12_12_1 refinement, T = ambient
 Note: y(F6) and 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 21 21 21'
_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             0013481
_exptl_crystal_density_diffrn    2.987
_cod_original_formula_sum        'Na2 Mg Al F7'
_cod_database_code               9012181
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
1/2+x,-y,-z
+x,1/2-y,1/2-z
1/2-x,1/2-y,1/2+z
-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 0.01770 0.01920 0.05530 0.00000 -0.00450 0.00000
Na2 0.02190 0.03330 0.01490 0.00000 0.00000 0.00950
Mg 0.00740 0.00630 0.00710 0.00000 -0.00080 0.00000
Al 0.00780 0.00700 0.00750 0.00000 0.00000 -0.00180
F1 0.00780 0.01910 0.01270 -0.00290 0.00000 0.00000
F3 0.01840 0.01590 0.00950 0.00350 0.00040 0.00140
F5 0.01450 0.01280 0.01800 0.00980 0.00090 -0.00610
F6 0.01150 0.01350 0.01550 -0.00320 0.00250 -0.00830
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 0.25000 0.00030 0.50000
Na2 -0.00270 0.25000 0.75000
Mg 0.25000 0.00060 0.00000
Al 0.00000 0.25000 0.25000
F1 0.00000 0.00000 0.88630
F3 -0.00160 0.16480 0.47090
F5 0.18300 0.13590 0.18180
F6 0.31500 0.63880 0.67910
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013481
