#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016940.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_9016940
loop_
_publ_author_name
'Iizuka, R.'
'Yagi, T.'
'Komatsu, K.'
'Gotou, H.'
'Tsuchiya, T.'
'Kusaba, K.'
'Kagi, H.'
_publ_section_title
;
 Crystal structure of the high-pressure phase of calcium hydroxide, portlandite:
 In situ powder and single crystal X-ray diffraction study
 Note: P = 8.9 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1421
_journal_page_last               1428
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca H2 O2'
_chemical_name_mineral           Portlandite
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.798
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.8882
_cell_length_b                   6.8408
_cell_length_c                   8.9334
_cell_volume                     347.902
_database_code_amcsd             0020244
_diffrn_ambient_pressure         8.9e+06
_exptl_crystal_density_diffrn    2.829
_cod_data_source_file            inputs/fixed/downloads/05/05568.cif
_cod_data_source_block           05568
_cod_original_formula_sum        'Ca (O2 H2)'
_cod_database_code               9016940
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
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
Ca1 0.20800 0.00000 0.19800 0.00780 Ca 0
Ca2 0.71000 0.73600 0.16830 0.00780 Ca 0
O-H1 0.39000 0.26700 0.13700 0.02600 O 1
O-H2 0.72700 0.58700 0.40700 0.02600 O 1
O-H3 0.56000 -0.03200 0.36700 0.02600 O 1
O-H4 0.31600 0.74400 0.07900 0.02600 O 1
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
;
2023-05-10T18:57:30+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 0020244
