#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017091.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_9017091
loop_
_publ_author_name
'Roper, A. J.'
'Leverett, P.'
'Murphy, T. D.'
'Williams, P. A.'
'Hibbs, D. E.'
_publ_section_title
;
 Klebelsbergite, Sb4O4SO4(OH)2: Stability relationships, formation in nature,
 and refinement of its structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              602
_journal_page_last               607
_journal_volume                  100
_journal_year                    2015
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 O10 S Sb4'
_chemical_name_mineral           Klebelsbergite
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.7563
_cell_length_b                   11.2538
_cell_length_c                   14.8627
_cell_formula_units_Z            4
_cell_volume                     962.809
_database_code_amcsd             0020337
_exptl_crystal_density_diffrn    4.699
_cod_data_source_file            inputs/fixed/downloads/05/05812.cif
_cod_data_source_block           05812
_cod_original_cell_volume        962.810
_cod_original_formula_sum        'Sb4 S O10 H2'
_cod_database_code               9017091
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,z
1/2-x,y,1/2+z
-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
Sb1 0.47915 0.35978 0.27541 0.00894
Sb2 0.39265 0.08777 0.11631 0.00691
Sb3 0.15311 0.40793 0.45788 0.00655
Sb4 0.04775 0.14102 0.29264 0.00838
S 0.82207 0.26043 0.03258 0.00820
O1 0.65230 0.24770 -0.04190 0.01460
O2 0.85340 0.38680 0.05360 0.01820
O3 0.04240 0.20320 0.00930 0.02160
O4 0.72520 0.20200 0.11480 0.01800
O5 0.28180 0.46240 0.20250 0.01240
O6 0.31270 0.20560 0.20910 0.00870
O7 0.42430 0.49080 0.39050 0.00770
O8 0.61450 -0.00950 0.18910 0.00850
O9 0.27550 0.05090 0.36350 0.01450
O10 0.20290 0.30710 0.34860 0.00990
H1 0.38100 0.49300 0.16600 0.01700
H2 0.34500 0.09400 0.40400 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020337
