#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/44/9014405.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_9014405
loop_
_publ_author_name
'Beevers, C.'
'Lipson, H.'
_publ_section_title
;
 The crystal structure of copper sulfate pentahydrate CuSO4(H2O)5
 _cod_database_code 1010527
;
_journal_name_full
'Proceedings of the Royal Society of London A'
_journal_page_first              570
_journal_page_last               582
_journal_paper_doi               10.1098/rspa.1934.0173
_journal_volume                  146
_journal_year                    1934
_chemical_formula_sum            'Cu 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_length_a                   6.12
_cell_length_b                   10.7
_cell_length_c                   5.97
_cell_formula_units_Z            2
_cell_volume                     362.911
_database_code_amcsd             0017438
_exptl_crystal_density_diffrn    2.193
_cod_duplicate_entry             1010527
_cod_original_formula_sum        'Cu S O9'
_cod_database_code               9014405
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
S1 0.00000 0.28000 0.64000
O1 0.89000 0.15000 0.69000
O2 0.24000 0.31000 0.82000
O3 0.86000 0.38000 0.64000
O4 0.02000 0.30000 0.38000
O5 0.83000 0.08000 0.16000
O6 0.29000 0.11000 0.17000
O7 0.48000 0.41000 0.32000
O8 0.76000 0.42000 0.01000
O9 0.43000 0.12000 0.65000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017438
