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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004170.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_9004170
loop_
_publ_author_name
'Hawthorne, F. C.'
'Ferguson, R. B.'
_publ_section_title
;
 The crystal structure of pachnolite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              561
_journal_page_last               566
_journal_volume                  21
_journal_year                    1983
_chemical_formula_sum            'Al Ca F6 H2 Na O'
_chemical_name_mineral           Pachnolite
_symmetry_space_group_name_H-M   'F 1 2/d 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.37
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.117
_cell_length_b                   10.414
_cell_length_c                   15.680
_cell_volume                     1978.562
_database_code_amcsd             0005195
_exptl_crystal_density_diffrn    2.982
_cod_depositor_comments
;
 Adding the Z number and the standard uncertainties of the atomic coordinates
 after consulting the original publication. Marking entry as being related
 to the AMCSD entry 0005195.

 Antanas Vaitkus,
 2018-07-21
;
_cod_original_formula_sum        'Al Ca Na F6 O H2'
_cod_database_code               9004170
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,-y,3/4+z
3/4+x,1/2-y,1/4+z
3/4-x,y,1/4-z
3/4-x,1/2+y,3/4-z
1/4-x,y,3/4-z
1/4-x,1/2+y,1/4-z
1/2-x,-y,-z
1/2-x,1/2-y,1/2-z
-x,-y,1/2-z
-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al 0.34562(9) 0.1259(1) 0.37241(7) ?
Ca1 0.375 0.1736(1) 0.125 ?
Ca2 0.375 0.5694(1) 0.125 ?
Na 0.6292(2) 0.1274(2) -0.0040(1) ?
F1 0.0542(2) -0.0009(3) 0.1396(2) ?
F2 0.2599(2) -0.0093(3) 0.1014(2) ?
F3 0.3145(2) 0.1138(3) 0.2602(1) ?
F4 0.3792(2) 0.1430(3) 0.4852(1) ?
F5 0.1982(2) 0.2505(3) 0.1039(2) ?
F6 -0.0092(2) 0.2530(3) 0.1341(2) ?
O 0.3930(3) 0.3753(3) 0.0349(2) ?
H1 0.351(4) 0.371(7) 0.000(4) 0.01267
H2 0.461(6) 0.360(7) 0.027(4) 0.01267
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005195
