#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/38/9003890.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_9003890
loop_
_publ_author_name
'Peterson, R. C.'
'Hammarstrom, J. M.'
'Seal II 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: Big Mike
 mine, Nevada, 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        'Big Mike mine, Nevada, USA'
_chemical_formula_sum            'Cu0.317 H14 Mg0.683 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                 105.922
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.166
_cell_length_b                   6.534
_cell_length_c                   10.838
_cell_volume                     964.687
_database_code_amcsd             0004014
_exptl_crystal_density_diffrn    1.783
_cod_original_formula_sum        '(Mg.683 Cu.317) S O11 H14'
_cod_database_code               9003890
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 0.96400 Mg 0
Cu1 0.00000 0.00000 0.00000 0.03600 Cu 0
Mg2 0.50000 0.50000 0.00000 0.40200 Mg 0
Cu2 0.50000 0.50000 0.00000 0.59800 Cu 0
S 0.22874 0.46930 0.17440 1.00000 S 0
O1 0.20190 0.47180 0.03270 1.00000 O 0
O2 0.14400 0.54240 0.21590 1.00000 O 0
O3 0.31420 0.60360 0.22450 1.00000 O 0
O4 0.25330 0.25820 0.22300 1.00000 O 0
Wat1 0.10530 0.37500 0.42550 1.00000 O 2
Wat2 0.10430 0.95610 0.17650 1.00000 O 2
Wat3 0.02730 0.79080 0.42970 1.00000 O 2
Wat4 0.48100 0.45350 0.17510 1.00000 O 2
Wat5 0.43090 0.26920 0.44190 1.00000 O 2
Wat6 0.34910 0.84180 0.44000 1.00000 O 2
Wat7 0.36660 0.00730 0.11230 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 0004014
