#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008254.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_9008254
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 D10 O9 S'
_chemical_name_mineral           'Chalcanthite (deuterated)'
_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_length_a                   6.141
_cell_length_b                   10.736
_cell_length_c                   5.986
_cell_formula_units_Z            2
_cell_volume                     366.361
_exptl_crystal_density_diffrn    2.355
_cod_original_formula_sum        'Cu S O9 D10'
_cod_database_code               9008254
loop_
_symmetry_equiv_pos_as_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 0.01420 0.28610 0.62540
O1 0.90840 0.15170 0.67350
O2 0.24430 0.31750 0.79560
O3 0.86010 0.37230 0.63690
O4 0.04430 0.30130 0.38490
O5 0.81800 0.07350 0.15160
O6 0.28980 0.11720 0.14880
O7 0.46590 0.40650 0.29720
O8 0.75420 0.41590 0.01900
O9 0.43320 0.12400 0.62750
D5A 0.89740 0.14300 0.25250
D5B 0.71710 0.01230 0.22920
D6A 0.30120 0.20130 0.06680
D6B 0.33390 0.12640 0.31840
D7A 0.32340 0.37900 0.33980
D7B 0.60030 0.39290 0.42510
D8A 0.80120 0.40140 0.88540
D8B 0.85740 0.38420 0.16140
D9A 0.60030 0.13160 0.66710
D9B 0.41080 0.19520 0.69620
_database_code_amcsd 0010780
