#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001170.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_9001170
loop_
_publ_author_name
'Peacor, D. R.'
'Sarp, H.'
'Dunn, P. J.'
'Innes, J.'
'Nelen, J. A.'
_publ_section_title
;
 Defernite from the Kombat mine, Namibia: A second occurence, structure
 refinement, and crystal chemistry
;
_journal_name_full               'American Mineralogist'
_journal_page_first              888
_journal_page_last               893
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum            'C1.74 H8.03 Ca6 O13.79 Si0.26'
_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                   17.82
_cell_length_b                   22.76
_cell_length_c                   3.629
_cell_volume                     1471.861
_database_code_amcsd             0001193
_exptl_crystal_density_diffrn    2.245
_cod_original_formula_sum        'Ca6 C1.74 Si.26 O13.79 H8.03'
_cod_database_code               9001170
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 0.71120 0.08260 0.25000 1.00000 ? Ca 0
Ca2 0.53220 0.42760 0.25000 1.00000 ? Ca 0
Ca3 0.37110 0.17880 0.25000 1.00000 ? Ca 0
Ca4 0.62140 0.65860 0.25000 1.00000 ? Ca 0
Ca5 0.77020 0.90780 0.25000 1.00000 ? Ca 0
Ca6 0.97480 0.57560 0.25000 1.00000 ? Ca 0
C1 0.37100 0.47120 0.25000 1.00000 ? C 0
C2 0.86850 0.46890 0.25000 0.74000 ? C 0
Si 0.86850 0.46890 0.25000 0.26000 ? Si 0
O-H1 0.15320 0.11130 0.25000 1.00000 ? O 1
O-H2 0.71620 0.81540 0.25000 1.00000 ? O 1
O-H3 0.08890 0.38400 0.25000 1.00000 ? O 1
O-H4 0.25090 0.85730 0.25000 1.00000 ? O 1
O-H5 0.04700 0.66200 0.25000 1.00000 ? O 1
O-H6 0.40210 0.27900 0.25000 1.00000 ? O 1
O-H7 0.49570 0.63100 0.25000 1.00000 ? O 1
O1C1 0.38110 0.41410 0.25000 1.00000 ? O 0
O2C1 0.43250 0.50390 0.25000 1.00000 ? O 0
O3C1 0.30590 0.49310 0.25000 1.00000 ? O 0
O1C2 0.94770 0.46330 0.25000 1.00000 ? O 0
O2C2 0.82200 0.42270 0.25000 0.88000 ? O 0
O3C2 0.84350 0.52670 0.25000 0.88000 ? O 0
O-H8 0.39180 0.74840 0.25000 0.39000 ? O 1
O-H9 0.36220 0.74990 0.05710 0.12000 0.03380 O 1
O-H10 0.12940 0.25140 0.25000 0.08000 0.01420 O 1
O-H11 0.08100 0.24150 0.09350 0.16000 0.03310 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
;
2023-05-10T18:47:07+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:58+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
'OH3' -> 'O-H3'
'OH4' -> 'O-H4'
'OH5' -> 'O-H5'
'OH6' -> 'O-H6'
'OH7' -> 'O-H7'
'OH8' -> 'O-H8'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001193
