#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000255.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_9000255
loop_
_publ_author_name
'Graeber, E. J.'
'Rosenzweig, A.'
_publ_section_title
;The crystal structures of yavapaiite, KFe(SO4)2, and goldichite,
 KFe(SO4)2.4H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1917
_journal_page_last               1933
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Fe H8 K O12 S2'
_chemical_name_mineral           Goldichite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.68
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.387
_cell_length_b                   10.486
_cell_length_c                   9.086
_cell_volume                     969.138
_database_code_amcsd             0000264
_exptl_crystal_density_diffrn    2.461
_cod_original_formula_sum        'Fe K S2 O12 H8'
_cod_database_code               9000255
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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_type_symbol
_atom_site_attached_hydrogens
Fe 0.70650 0.13460 0.09350 Fe 0
K 0.67770 0.74350 0.03510 K 0
S1 0.52530 0.48070 0.28310 S 0
S2 0.88980 0.30300 0.35570 S 0
O1 0.92080 0.42350 0.29070 O 0
O2 0.86390 0.17350 0.00840 O 0
Wat3 0.81350 -0.01520 0.19570 O 2
O4 0.59100 0.50580 0.15980 O 0
O5 0.62590 0.02140 -0.07280 O 0
Wat6 0.83760 0.53250 -0.01090 O 2
O7 0.56210 0.09380 0.20480 O 0
O8 0.45000 0.36390 0.26480 O 0
Wat9 0.82100 0.67850 0.33210 O 2
Wat10 0.60660 0.29100 -0.00270 O 2
O11 0.99430 0.21140 0.36490 O 0
O12 0.76440 0.25080 0.26510 O 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
;
2023-05-10T18:46:04+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 0000264
