#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013850.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_9013850
loop_
_publ_author_name
'Detrie, T. A.'
'Ross, N. L.'
'Angel, R. J.'
'Gatta, G. D.'
_publ_section_title
;
 Equation of state and structure of prehnite to 9.8 GPa
 Note: P = 9.345 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              561
_journal_page_last               570
_journal_paper_doi               10.1127/0935-1221/2009/0021-1924
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'N'Chwaning II mine, Kuruman, South Africa'
_chemical_formula_structural     Ca2Al2Si3O10(OH)2
_chemical_formula_sum            'Al2 Ca2 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2 2bc'
_symmetry_space_group_name_H-M   'P n c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4868
_cell_length_b                   5.335
_cell_length_c                   18.168
_cell_volume                     434.889
_database_code_amcsd             0007296
_diffrn_ambient_pressure         9.345e+06
_exptl_crystal_density_diffrn    3.149
_cod_original_formula_sum        'Ca2 Al2 Si3 O12 H2'
_cod_database_code               9013850
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2+z
x,1/2-y,1/2-z
x,y,-z
-x,-y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.00000 0.50000 0.10060 1.00000 0.01300 Ca 0
Al 0.00000 0.00000 0.00000 1.00000 0.00700 Al 0
SiT1 0.50000 0.00000 0.11860 1.00000 0.00700 Si 0
AlT2 0.20000 0.75000 0.25000 0.50000 0.00600 Al 0
SiT2 0.20000 0.75000 0.25000 0.50000 0.00600 Si 0
O1 -0.75340 0.13590 0.07270 1.00000 0.01200 O 0
O2 -0.37660 0.22240 0.17180 1.00000 0.01100 O 0
O3 0.00000 0.50000 0.22800 1.00000 0.04400 O 0
O-H -0.21700 0.30600 0.00000 1.00000 0.01000 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
;
2023-05-10T18:54:44+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 0007296
