#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/38/9003891.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_9003891
loop_
_publ_author_name
'Peterson, R. C.'
'Hammarstrom, J. M.'
'Seal, R. R.'
_publ_section_title
;Alpersite (Mg,Cu)SO4*7H2O, a new mineral of the melanterite group, and
 cuprian pentahydrite: Their occurrence within mine waste Locality: Miami,
 Arizona, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              261
_journal_page_last               269
_journal_paper_doi               10.2138/am.2006.1911
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Miami, Arizona, USA'
_chemical_formula_sum            'Cu0.445 H14 Mg0.555 O11 S'
_chemical_name_mineral           Alpersite
_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                 105.872
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.189
_cell_length_b                   6.547
_cell_length_c                   10.830
_cell_volume                     967.701
_database_code_amcsd             0004015
_exptl_crystal_density_diffrn    1.812
_cod_original_formula_sum        '(Mg.555 Cu.445) S O11 H14'
_cod_database_code               9003891
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_type_symbol
_atom_site_attached_hydrogens
Mg1 0.00000 0.00000 0.00000 0.84500 Mg 0
Cu1 0.00000 0.00000 0.00000 0.15500 Cu 0
Mg2 0.50000 0.50000 0.00000 0.26500 Mg 0
Cu2 0.50000 0.50000 0.00000 0.73500 Cu 0
S 0.22865 0.46720 0.17410 1.00000 S 0
O1 0.20170 0.46910 0.03210 1.00000 O 0
O2 0.14440 0.54310 0.21810 1.00000 O 0
O3 0.31520 0.60280 0.22400 1.00000 O 0
O4 0.25380 0.25690 0.22210 1.00000 O 0
Wat1 0.10570 0.37890 0.42560 1.00000 O 2
Wat2 0.10470 0.95620 0.17730 1.00000 O 2
Wat3 0.02860 0.79110 0.43000 1.00000 O 2
Wat4 0.48140 0.45300 0.17370 1.00000 O 2
Wat5 0.42940 0.26450 0.43910 1.00000 O 2
Wat6 0.34800 0.83900 0.44130 1.00000 O 2
Wat7 0.36820 0.00850 0.11310 1.00000 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
;
2023-05-10T18:48:33+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 0004015
