#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:11:47 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301881 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/01/9000112.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_9000112
loop_
_publ_author_name
'Henderson, D. M.'
'Gutowsky, H. S.'
_publ_section_title
;A nuclear magnetic resonance determination of the hydrogen positions in
 Ca(OH)2 T = -190 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1231
_journal_page_last               1251
_journal_volume                  47
_journal_year                    1962
_chemical_formula_structural     Ca(OH)2
_chemical_formula_sum            'Ca H2 O2'
_chemical_name_mineral           Portlandite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.585
_cell_length_b                   3.585
_cell_length_c                   4.871
_cell_volume                     54.216
_database_code_amcsd             0000116
_diffrn_ambient_temperature      83.15
_exptl_crystal_density_diffrn    2.269
_cod_original_formula_sum        'Ca O2 H2'
_cod_database_code               9000112
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.00000 0.00000 0.00000
O 0.33333 0.66667 0.23300
H 0.33333 0.66667 0.43700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000116
2 PubChem 14777
