#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016936.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_9016936
loop_
_publ_author_name
'Onac, B. P.'
'Effenberger, H. S.'
'Wynn, J. G.'
'Povara, I.'
_publ_section_title
;
 Rapidcreekite in the sulfuric acid weathering environment of Diana Cave, Romania
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1302
_journal_page_last               1309
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Diana Cave, Romania'
_chemical_formula_sum            'C H8 Ca2 O11 S'
_chemical_name_mineral           Rapidcreekite
_space_group_IT_number           60
_space_group_name_Hall           '-P 2b 2ac'
_space_group_name_H-M_alt        'P c n b'
_symmetry_space_group_name_H-M   'P c n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.524
_cell_length_b                   19.218
_cell_length_c                   6.161
_cell_volume                     1838.074
_database_code_amcsd             0019905
_exptl_crystal_density_diffrn    2.228
_cod_data_source_file            inputs/fixed/downloads/05/05564.cif
_cod_data_source_block           05564
_cod_original_formula_sum        'Ca2 S C O11 H8'
_cod_database_code               9016936
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,-z
-x,1/2-y,z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.33400 0.28951 0.20090 0.01712 Ca 0
Ca2 0.32754 0.05333 0.18898 0.01655 Ca 0
S 0.16871 0.41931 0.02690 0.01621 S 0
C 0.19103 0.17345 0.43370 0.01650 C 0
O1 0.22452 0.35836 0.04875 0.02500 O 0
O2 0.21343 0.23291 0.35720 0.02040 O 0
O3 0.38966 0.40374 0.34196 0.02390 O 0
O4 0.37085 0.17133 0.07484 0.01910 O 0
O5 0.22870 0.11704 0.38274 0.02430 O 0
O6 0.28117 0.48285 0.48411 0.02280 O 0
O7 0.11778 0.43255 0.22415 0.02420 O 0
OW1 0.08933 0.23878 0.01070 0.02740 O 0
OW2 0.04803 0.32244 0.46600 0.02960 O 0
OW3 0.07520 0.02078 0.39580 0.02520 O 0
OW4 0.43354 0.09068 0.46750 0.02880 O 0
H1 0.04140 0.23900 0.03300 0.04500 H 0
H2 0.11820 0.24400 0.11600 0.04500 H 0
H3 0.00300 0.33370 0.48500 0.04500 H 0
H4 0.06230 0.35980 0.40200 0.04500 H 0
H5 0.03720 0.01930 0.42700 0.04500 H 0
H6 0.09060 -0.01380 0.33800 0.04500 H 0
H7 0.49140 0.10120 0.42500 0.04500 H 0
H8 0.43700 0.09170 0.55300 0.04500 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:57:29+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 0019905
