#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005251.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_9005251
loop_
_publ_author_name
'Giester, G.'
'Rieck, B.'
_publ_section_title
;
 Mereiterite, K2Fe[SO4]2.4H2O, a new leonite-type mineral from
 the Lavrion Mining District, Greece
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              559
_journal_page_last               566
_journal_volume                  7
_journal_year                    1995
_chemical_compound_source        'Lavrion Mining District, Greece'
_chemical_formula_sum            'Fe H8 K2 O12 S2'
_chemical_name_mineral           Mereiterite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.87
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.841
_cell_length_b                   9.553
_cell_length_c                   9.942
_cell_volume                     1120.550
_database_code_amcsd             0006597
_exptl_crystal_density_diffrn    2.361
_cod_original_formula_sum        'K2 Fe S2 O12 H8'
_cod_database_code               9005251
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
K 0.16894 0.26347 0.24911 1.00000 0.02910 K 0
Fe1 0.00000 0.00000 0.00000 1.00000 0.01600 Fe 0
Fe2 0.00000 0.50000 0.50000 1.00000 0.01470 Fe 0
S1 0.20735 0.50000 -0.04455 1.00000 0.01610 S 0
S2 0.21280 0.00000 -0.48143 1.00000 0.01560 S 0
O1 0.15680 0.37390 -0.11170 1.00000 0.02920 O 0
O2a 0.15280 0.09620 -0.40150 0.50000 0.02710 O 0
O2b 0.17590 0.14760 -0.45440 0.50000 0.03070 O 0
O3 0.17160 0.00000 0.06570 1.00000 0.03840 O 0
O4 0.18820 0.50000 0.09720 1.00000 0.03560 O 0
O5 0.16450 0.50000 0.43730 1.00000 0.02420 O 0
O6 0.19290 0.02420 0.37440 0.50000 0.02940 O 0
OW1 0.03990 0.33730 -0.35550 1.00000 0.02290 O 0
Ow2 0.00000 0.22040 0.00000 1.00000 0.03410 O 0
OW3 0.01330 0.00000 -0.21440 1.00000 0.03470 O 0
H1 0.07200 0.27600 -0.38700 1.00000 0.05400 H 0
H2 0.07800 0.35000 -0.27800 1.00000 0.05400 H 0
H3 0.04600 0.26600 -0.02800 1.00000 0.04230 H 0
H4 0.06900 0.00000 -0.25600 1.00000 0.06120 H 0
H5 -0.03400 0.00000 -0.26500 1.00000 0.06120 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:41:24+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 0006597
