#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/81/9008161.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_9008161
loop_
_publ_author_name
'Barnighausen, H.'
'Beck, H.'
'Grueninger, H. W.'
'Rietschel, E. T.'
'Schultz, N.'
_publ_section_title
;
 Neue AB2-strukturtypen mit siebenfach koordiniertem kation
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              430
_journal_page_last               430
_journal_paper_doi               10.1524/zkri.1969.128.16.424
_journal_volume                  128
_journal_year                    1969
_chemical_formula_structural     Sr(OH)2
_chemical_formula_sum            'H2 O2 Sr'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.889
_cell_length_b                   6.1202
_cell_length_c                   3.9184
_cell_volume                     237.152
_database_code_amcsd             0010677
_exptl_crystal_density_diffrn    3.407
_cod_depositor_comments
;
 Adding the _journal_paper_doi data item.

 Antanas Vaitkus,
 2017-07-14

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-07-14
;
_cod_original_formula_sum        'Sr (O2 H2)'
_cod_database_code               9008161
_amcsd_formula_title             Sr(OH)2
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_type_symbol
Sr 0.16130 0.09590 0.25000 0 Sr
O-H1 0.39500 0.34400 0.25000 1 O
O-H2 0.36900 -0.13500 0.25000 1 O
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
;
2023-05-10T18:51:13+03:00
;Derived atom types
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 0010677
