#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000763.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_9000763
loop_
_publ_author_name
'Tazzoli, V.'
'Domeneghetti, M. C.'
_publ_section_title
;
 The crystal structures of whewellite and weddellite: re-examination and
 comparison
;
_journal_name_full               'American Mineralogist'
_journal_page_first              327
_journal_page_last               334
_journal_volume                  65
_journal_year                    1980
_chemical_formula_sum            'C4 H2.57 Ca2 O10'
_chemical_name_mineral           Whewellite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.46
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.290
_cell_length_b                   14.583
_cell_length_c                   10.116
_cell_volume                     874.903
_database_code_amcsd             0000776
_exptl_crystal_density_diffrn    2.208
_cod_original_cell_volume        874.904
_cod_original_formula_sum        'Ca2 C4 O10 H2.57'
_cod_database_code               9000763
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
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 0.96760 0.12430 0.05460 1.00000 0.00849 Ca 0
Ca2 0.99680 0.12360 0.43570 1.00000 0.00836 Ca 0
C1 0.98320 0.32010 0.24520 1.00000 0.01013 C 0
C2 0.00090 0.42700 0.24920 1.00000 0.00975 C 0
C3 0.51890 0.12660 0.18120 1.00000 0.01355 C 0
C4 0.45050 0.11730 0.31310 1.00000 0.01368 C 0
O1 0.97560 0.28260 0.13220 1.00000 0.01469 O 0
O2 0.00660 0.46590 0.13950 1.00000 0.01444 O 0
O3 0.97990 0.28190 0.35500 1.00000 0.01482 O 0
O4 0.00730 0.46580 0.36140 1.00000 0.01532 O 0
O5 0.36140 0.14180 0.06900 1.00000 0.02786 O 0
O6 0.72450 0.12270 0.19740 1.00000 0.01469 O 0
O7 0.24380 0.12290 0.29570 1.00000 0.01659 O 0
O8 0.60730 0.10680 0.42640 1.00000 0.02837 O 0
H11 0.48700 0.37200 0.05100 0.85000 0.06333 H 0
H21 0.51000 0.36400 0.42600 0.86000 0.06333 H 0
H22 0.53000 0.36700 0.32000 0.86000 0.06333 H 0
OW1 0.39320 0.34590 0.10220 0.85000 0.02292 O 0
OW2 0.59130 0.38290 0.39080 0.86000 0.05674 O 0
OW10 0.38800 0.39600 0.09900 0.15000 0.02280 O 0
OW20 0.58400 0.40900 0.39200 0.14000 0.05699 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
;
2023-05-10T18:46:42+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 0000776
