#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004780.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_9004780
loop_
_publ_author_name
'Peterson, R. C.'
_publ_section_title
;
 The relatinship between Cu content and distortion in the atomic structure
 of melanterite from the Richmond mine, Iron Mountain, California
 Sample: mati-19
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              937
_journal_page_last               949
_journal_paper_doi               10.2113/gscanmin.41.4.937
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source        'Richmond mine, Iron Mountain, California'
_chemical_formula_sum            'Cu0.45 Fe1.117 H28 O22 S2 Zn0.433'
_chemical_name_mineral           Melanterite
_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                 105.65
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.080
_cell_length_b                   6.498
_cell_length_c                   10.955
_cell_volume                     965.136
_database_code_amcsd             0005873
_exptl_crystal_density_diffrn    1.939
_cod_original_formula_sum        'Fe1.117 Cu.45 Zn.433 S2 O22 H28'
_cod_database_code               9004780
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe1 0.00000 0.00000 0.00000 1.00000 ? Fe 0
Fe2 0.50000 0.00000 0.50000 0.11700 ? Fe 0
Cu2 0.50000 0.00000 0.50000 0.45000 ? Cu 0
Zn2 0.50000 0.00000 0.50000 0.43300 ? Zn 0
S 0.77250 -0.03070 0.32440 1.00000 0.02861 S 0
O1 0.79710 -0.03140 0.46503 1.00000 0.03641 O 0
O2 0.86100 0.03900 0.28750 1.00000 0.04115 O 0
O3 0.68980 0.11150 0.27410 1.00000 0.04241 O 0
O4 0.74580 -0.23950 0.27570 1.00000 0.03928 O 0
Wat5 -0.11320 -0.11360 0.06960 1.00000 0.06032 O 2
Wat6 0.10090 -0.04350 0.18270 1.00000 0.04348 O 2
Wat7 -0.02920 0.29450 0.06920 1.00000 0.03938 O 2
Wat8 0.51980 -0.04440 0.32160 1.00000 0.04164 O 2
Wat9 0.43050 0.27670 0.44090 1.00000 0.04247 O 2
Wat10 0.35190 -0.14830 0.44080 1.00000 0.04362 O 2
Wat11 0.36520 0.00640 0.11480 1.00000 0.04324 O 2
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
;
2023-05-10T18:49:34+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 0005873
