#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017048.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_9017048
loop_
_publ_author_name
'Kampf, A. R.'
'Adams, P. M.'
'Housley, R. M.'
'Rossman, G. R.'
_publ_section_title
;
 Fluorowardite, NaAl3(PO4)2(OH)2F2*2H2O, the fluorine analog of wardite
 from the Silver Coin mine, Valmy, Nevada
;
_journal_name_full               'American Mineralogist'
_journal_page_first              804
_journal_page_last               810
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Silver Coin mine, Valmy, Nevada, USA'
_chemical_formula_sum
'Al2.97 As0.03 Ca0.13 F1.68 Fe0.03 H6.32 Na0.87 O12.32 P1.97'
_chemical_name_mineral           Fluorowardite
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.077
_cell_length_b                   7.077
_cell_length_c                   19.227
_cell_volume                     962.964
_database_code_amcsd             0020022
_exptl_crystal_density_diffrn    2.798
_cod_data_source_file            inputs/fixed/downloads/05/05679.cif
_cod_data_source_block           05679
_cod_original_formula_sum
'(Na.87 Ca.13) (Al2.97 Fe.03) (P1.97 As.03) O12.32 F1.68 H6.32'
_cod_database_code               9017048
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,1/4+z
1/2-x,1/2+y,1/4-z
-x,-y,1/2+z
-y,-x,1/2-z
1/2+y,1/2-x,3/4+z
1/2+x,1/2-y,3/4-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
Na 0.38510 0.38510 0.50000 0.87000 0.03100 Na 0
Ca 0.38510 0.38510 0.50000 0.13000 0.03100 Ca 0
Al1 0.40380 0.10140 0.25947 0.99000 0.01530 Al 0
Fe1 0.40380 0.10140 0.25947 0.01000 0.01530 Fe 0
Al2 0.09530 0.09530 0.00000 0.99000 0.01580 Al 0
Fe2 0.09530 0.09530 0.00000 0.01000 0.01580 Fe 0
P 0.14670 0.36260 0.34832 0.98500 0.01130 P 0
As 0.14670 0.36260 0.34832 0.01500 0.01130 As 0
O1 -0.02960 0.41440 0.30660 1.00000 0.01600 O 0
O2 0.30460 0.51210 0.33587 1.00000 0.01960 O 0
O3 0.21310 0.16660 0.32240 1.00000 0.02130 O 0
O4 0.10410 0.35470 0.42670 1.00000 0.01970 O 0
F5 0.12630 0.34700 -0.03794 0.84000 0.02420 F 0
O-H5 0.12630 0.34700 -0.03794 0.16000 0.02420 O 1
OW6 0.19410 0.03240 0.19300 1.00000 0.02570 O 0
H6A 0.15500 0.10400 0.16000 1.00000 0.03100 H 0
H6B 0.20300 -0.08700 0.18000 1.00000 0.03100 H 0
O-h7 0.41140 0.34460 0.21790 1.00000 0.01880 O 0
H7 0.48600 0.32700 0.18200 1.00000 0.02300 H 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
;
2023-05-10T18:57:44+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 0020022
