#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000190.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_9000190
loop_
_publ_author_name
'Fanfani, L.'
'Nunzi, A.'
'Zanazzi, P. F.'
_publ_section_title
;
 The crystal structure of roemerite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              78
_journal_page_last               89
_journal_volume                  55
_journal_year                    1970
_chemical_formula_sum            'Fe3 H28 O30 S4'
_chemical_name_mineral           Romerite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.53
_cell_angle_beta                 101.08
_cell_angle_gamma                85.73
_cell_formula_units_Z            1
_cell_length_a                   6.463
_cell_length_b                   15.309
_cell_length_c                   6.341
_cell_volume                     613.980
_database_code_amcsd             0000195
_exptl_crystal_density_diffrn    2.174
_cod_original_formula_sum        'Fe3 S4 O30 H28'
_cod_database_code               9000190
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe1 0.00000 0.00000 0.00000 Fe 0
Fe2 0.33850 0.32040 0.59415 Fe 0
S1 0.59285 0.16794 0.36415 S 0
S2 0.75980 0.38682 0.90730 S 0
O1 0.43090 0.20817 0.48397 O 0
O2 0.58301 0.21947 0.16464 O 0
O3 0.80677 0.16991 0.49380 O 0
O4 0.53956 0.07819 0.32383 O 0
O5 0.62142 0.33029 0.75584 O 0
O6 0.64356 0.42242 0.06814 O 0
O7 0.82510 0.45660 0.78307 O 0
O8 0.94487 0.33021 0.00778 O 0
OW1 0.25089 0.04938 -0.12957 O 0
OW2 0.11209 0.04923 0.31091 O 0
OW3 0.17529 -0.11732 0.09135 O 0
OW4 0.25760 0.25577 0.84407 O 0
OW5 0.03495 0.30719 0.44316 O 0
OW6 0.21791 0.43565 0.69570 O 0
OW7 0.37811 0.38822 0.33431 O 0
H1 0.33700 0.01800 -0.17500 H 0
H2 0.27600 0.11700 -0.13400 H 0
H3 0.23300 0.06300 0.35000 H 0
H4 0.06500 0.09500 0.35800 H 0
H5 0.17000 -0.14100 0.20500 H 0
H6 0.22500 -0.14700 0.01400 H 0
H7 0.34300 0.23100 0.93500 H 0
H8 0.16000 0.27700 0.90800 H 0
H9 -0.04000 0.25900 0.44000 H 0
H10 0.01100 0.30200 0.31100 H 0
H11 0.30000 0.47700 0.78900 H 0
H12 0.05500 0.43100 0.70900 H 0
H13 0.33700 0.44000 0.31500 H 0
H14 0.46000 0.38900 0.23700 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
;
2023-05-10T18:45:55+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 0000195
