#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008253.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_9008253
loop_
_publ_author_name
'Bacon, G. E.'
'Titterton, D. H.'
_publ_section_title
;
 Neutron-diffraction studies of CuSO4*5(H2O) and CuSO4*5(D2O)
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              330
_journal_page_last               341
_journal_paper_doi               10.1524/zkri.1975.141.5-6.330
_journal_volume                  141
_journal_year                    1975
_chemical_formula_sum            'Cu H10 O9 S'
_chemical_name_mineral           Chalcanthite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.27
_cell_angle_beta                 107.43
_cell_angle_gamma                102.67
_cell_formula_units_Z            2
_cell_length_a                   6.141
_cell_length_b                   10.736
_cell_length_c                   5.986
_cell_volume                     366.361
_database_code_amcsd             0010779
_exptl_crystal_density_diffrn    2.263
_cod_depositor_comments
;
    Z value inserted to be consistent with given formula
                               miguel
;
_cod_original_formula_sum        'Cu S O9 H10'
_cod_database_code               9008253
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
Cu1 0.00000 0.00000 0.00000
Cu2 0.50000 0.50000 0.00000
S 0.01330 0.28710 0.62530
O1 0.90720 0.15200 0.67340
O2 0.24420 0.31720 0.79600
O3 0.86010 0.37240 0.63630
O4 0.04440 0.30220 0.38490
O5 0.81760 0.07370 0.15190
O6 0.28870 0.11770 0.14900
O7 0.46540 0.40630 0.29750
O8 0.75600 0.41610 0.01910
O9 0.43500 0.12630 0.62890
H5A 0.89800 0.14120 0.25470
H5B 0.71850 0.01260 0.22830
H6A 0.30100 0.20160 0.06670
H6B 0.33410 0.12700 0.31880
H7A 0.32310 0.37850 0.34060
H7B 0.60160 0.39370 0.42560
H8A 0.80120 0.40110 0.88470
H8B 0.85700 0.38450 0.16200
H9A 0.60330 0.13210 0.66710
H9B 0.41080 0.19320 0.69220
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010779
