#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/59/9015908.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_9015908
loop_
_publ_author_name
'Tahara, T.'
'Nakai, I.'
'Miyawaki, R.'
'Matsubara, S.'
_publ_section_title
;
 Crystal chemistry of RE(CO3)OH
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              326
_journal_page_last               334
_journal_volume                  222
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H Ho O4'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9583
_cell_length_b                   4.8121
_cell_length_c                   8.4558
_cell_volume                     283.134
_database_code_amcsd             0019386
_exptl_crystal_density_diffrn    5.676
_cod_original_formula_sum        'Ho C (O4 H)'
_cod_database_code               9015908
_amcsd_formula_title             Ho(CO3)OH
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-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
Ho 0.13472 0.23889 0.08633 0.00837 Ho 0
C 0.20120 0.24400 0.42020 0.00880 C 0
O-H1 0.95400 0.25290 0.86410 0.01340 O 1
O2 0.19880 0.73530 0.04570 0.01300 O 0
O3 0.83670 0.50550 0.13710 0.01050 O 0
O4 0.85540 0.96230 0.15570 0.01310 O 0
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
;
2023-05-10T18:56:29+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 0019386
