#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/83/9008399.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_9008399
loop_
_publ_author_name
'Krogh Andersen, E.'
'Ploug-Sorensen G'
'Leonardsen, E.'
_publ_section_title
;
 The structure of acuminite, a strontium aluminium fluoride mineral
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              221
_journal_page_last               227
_journal_paper_doi               10.1524/zkri.1991.194.3-4.221
_journal_volume                  194
_journal_year                    1991
_chemical_compound_source        'Ivigtut, Greenland'
_chemical_formula_sum            'Al F4 H3 O2 Sr'
_chemical_name_mineral           Acuminite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.61
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.223
_cell_length_b                   5.175
_cell_length_c                   14.251
_cell_volume                     906.639
_database_code_amcsd             0010999
_exptl_crystal_density_diffrn    3.306
_cod_original_formula_sum        'Sr Al F4 (O2 H3)'
_cod_database_code               9008399
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Sr 0.83050 0.82320 0.15860 0.01406 Sr 0
Al 0.40240 0.40200 0.42030 0.00785 Al 0
F1 0.80420 0.03710 0.30680 0.01229 F 0
F2 0.66480 0.09770 0.09300 0.01520 F 0
F3 0.02360 0.79100 0.15770 0.01381 F 0
F4 0.81740 0.96010 -0.01540 0.01343 F 0
O-H1 0.48910 0.70630 0.45570 0.04002 O 1
Wat2 0.89860 0.32510 0.16170 0.09372 O 2
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
;
2023-05-10T18:51:19+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 0010999
