#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011836.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_9011836
loop_
_publ_author_name
'Pavlov, P. V.'
'Belov, N. V.'
_publ_section_title
;
 The structures of herderite, datolite and gadolinite determined by direct
 methods
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              300
_journal_page_last               314
_journal_volume                  4
_journal_year                    1959
_chemical_compound_source        'origin of crystal not given'
_chemical_formula_sum            'B Ca H O5 Si'
_chemical_name_mineral           Datolite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.62
_cell_length_b                   7.60
_cell_length_c                   4.84
_cell_volume                     353.862
_database_code_amcsd             0015536
_exptl_crystal_density_diffrn    3.003
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'Ca B Si O5 H'
_cod_database_code               9011836
loop_
_space_group_symop_operation_xyz
x,y,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_type_symbol
_atom_site_attached_hydrogens
Ca 0.33900 0.10800 0.99000 Ca 0
B 0.34000 0.41000 0.57600 B 0
Si 0.08600 0.26200 0.47100 Si 0
O1 0.04000 0.39500 0.24200 O 0
O2 0.46000 0.30400 0.67100 O 0
O3 0.21000 0.32700 0.67600 O 0
O4 0.14200 0.09200 0.32000 O 0
O-H5 0.33600 0.41500 0.25800 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
;
2023-05-10T18:53:30+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 0015536
