#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/93/9009369.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_9009369
loop_
_publ_author_name
'Wildner, M.'
'Giester, G.'
_publ_section_title
;
 The crystal structures of kieserite-type compounds.
 I. Crystal structures of Me(II)SO4*H2O (Me = Mn,Fe,Co,Ni,Zn)
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              296
_journal_page_last               306
_journal_volume                  1991
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mn O5 S'
_chemical_name_mineral           Szmikite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.11
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.116
_cell_length_b                   7.667
_cell_length_c                   7.920
_cell_volume                     381.134
_database_code_amcsd             0014851
_exptl_crystal_density_diffrn    2.946
_cod_depositor_comments
;
     Z value introduced to be consistent with given formula
                                      miguel
;
_cod_original_formula_sum        'Mn S O5 H2'
_cod_database_code               9009369
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn 0.01430 0.01700 0.01660 0.00010 0.00640 0.00150
S 0.01140 0.01370 0.01620 0.00000 0.00550 0.00000
O1 0.01570 0.02820 0.02760 0.00620 0.00840 0.01170
O2 0.02050 0.01960 0.02820 0.00210 0.01410 0.00700
O3 0.02150 0.02090 0.01930 0.00000 0.00980 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn 0.00000 0.50000 0.00000 ?
S 0.00000 0.14983 0.25000 ?
O1 0.16790 0.03980 0.39260 ?
O2 0.09440 0.26150 0.15740 ?
O3 0.00000 0.64850 0.25000 ?
H 0.09700 0.73300 0.27900 0.05580
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014851
