#------------------------------------------------------------------------------
#$Date: 2023-05-23 09:35:25 +0100 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017774.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_9017774
loop_
_publ_author_name
'Weil, M.'
'Werner, F.'
_publ_section_title
;
 The thermal dehydration of magnesium aluminum pentafluoride dihydrate:
 crystal structures of MgAlF5(H2O)2 and MgAlF5
;
_journal_name_full               'Monatshefte fur Chemie'
_journal_page_first              769
_journal_page_last               777
_journal_volume                  132
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al F5 Mg'
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.268
_cell_length_b                   6.123
_cell_length_c                   3.543
_cell_volume                     157.670
_database_code_amcsd             0020047
_exptl_crystal_density_diffrn    3.081
_cod_data_source_file            inputs/fixed/downloads/18/18763.cif
_cod_data_source_block           18763
_cod_original_formula_sum        'Mg Al F5'
_cod_database_code               9017774
_amcsd_formula_title             MgAlF5
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg 0.00000 0.00000 0.00000 Mg 0
Al 0.00000 0.50000 0.50000 Al 0
Fl 0.74000 0.00000 0.00000 F 0
F2 0.50000 0.00000 0.50000 F 0
F3 0.00000 0.21000 0.50000 F 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:21:32+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 0020047