#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001739.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_9001739
loop_
_publ_author_name
'Armbruster, T.'
'Yang, P.'
'Liebich, B. W.'
_publ_section_title
;Mechanism of the SiO4 for CO3 substitution in defernite,
 Ca6(CO3)1.58(Si2O7)0.21(OH)7[Cl0.50(OH)0.08(H2O)0.42]: A single-crystal X-ray
 study at 100 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              625
_journal_page_last               631
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum            'C1.58 H7 Ca6 Cl0.498 O14.679 Si0.84'
_chemical_name_mineral           Defernite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.744
_cell_length_b                   22.601
_cell_length_c                   3.633
_cell_volume                     1456.950
_database_code_amcsd             0001795
_exptl_crystal_density_diffrn    2.474
_cod_original_formula_sum        'Ca6 C1.58 O14.679 Si.84 Cl.498 H7'
_cod_database_code               9001739
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.71084 0.08323 0.25000 1.00000 0.00966 Ca 0
Ca2 0.53158 0.42685 0.25000 1.00000 0.00732 Ca 0
Ca3 0.36989 0.17931 0.25000 1.00000 0.00932 Ca 0
Ca4 0.62081 0.65941 0.25000 1.00000 0.00695 Ca 0
Ca5 0.77072 0.90686 0.25000 1.00000 0.00878 Ca 0
Ca6 0.97448 0.57623 0.25000 1.00000 0.00889 Ca 0
C1 0.37222 0.47117 0.25000 1.00000 0.00861 C 0
O1 0.56809 0.49527 0.75000 1.00000 0.00887 O 0
O2 0.61760 0.58571 0.75000 1.00000 0.01216 O 0
O3 0.69361 0.50731 0.75000 1.00000 0.01558 O 0
Si2 0.36930 0.03080 0.30700 0.42000 0.00342 Si 0
O4S 0.34800 0.03590 0.75000 0.42000 0.01773 O 0
O5S 0.34510 -0.03490 0.20300 0.42000 0.01013 O 0
O6S 0.45930 0.03420 0.25000 0.42000 0.00899 O 0
O7S 0.32230 0.08480 0.14700 0.42000 0.01039 O 0
C2 0.36910 0.03060 0.25000 0.58000 0.01520 C 0
O5 0.34440 -0.02270 0.25000 0.58000 0.01203 O 0
O6 0.44070 0.04040 0.25000 0.58000 0.01418 O 0
O7 0.32210 0.07440 0.25000 0.58000 0.01355 O 0
O8 0.08948 0.38194 0.25000 1.00000 0.01469 O 0
O9 0.24815 0.85827 0.25000 1.00000 0.01165 O 0
O10 0.04826 0.66228 0.25000 1.00000 0.01039 O 0
O11 0.40225 0.28006 0.25000 1.00000 0.01077 O 0
O12 0.49567 0.63179 0.25000 1.00000 0.00988 O 0
O13 0.15225 0.11250 0.25000 1.00000 0.01127 O 0
O14 0.71552 0.81385 0.25000 1.00000 0.01406 O 0
Cl1 0.88830 0.75150 0.11490 0.24900 0.03736 Cl 0
OCh2 0.92380 0.75860 0.56900 0.15600 0.04813 O 0
OCh3 0.85190 0.74570 0.75000 0.05100 0.02406 O 0
OCh4 0.93000 0.75700 0.25000 0.02500 0.04179 O 0
OCh5 0.85700 0.74400 0.25000 0.03100 0.05003 O 0
H8 0.91100 0.65500 0.75000 1.00000 0.05003 H 0
H9 0.77500 0.66900 0.25000 1.00000 0.05003 H 0
H10 0.52000 0.81300 0.25000 1.00000 0.05003 H 0
H11 0.55200 0.72400 0.75000 1.00000 0.05003 H 0
H12 0.46600 0.66100 0.25000 1.00000 0.05003 H 0
H13 0.64400 0.35400 0.25000 1.00000 0.05003 H 0
H14 0.74700 0.78800 0.25000 1.00000 0.05003 H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:14:07+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 0001795
