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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014623.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_9014623
loop_
_publ_author_name
'Pasero, M.'
'Perchiazzi, N.'
_publ_section_title
;
 Chalcomenite from Baccu Locci, Sardinia, Italy:
 mineral data and structure refinement
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              551
_journal_page_last               556
_journal_volume                  1989
_journal_year                    1989
_chemical_compound_source        'Baccu Locci, Sardinia, Italy'
_chemical_formula_sum            'Cu H4 O5 Se'
_chemical_name_mineral           Chalcomenite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.666
_cell_length_b                   9.169
_cell_length_c                   7.373
_cell_volume                     450.642
_database_code_amcsd             0019225
_exptl_crystal_density_diffrn    3.339
_cod_original_formula_sum        'Cu Se O5 H4'
_cod_database_code               9014623
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.48150 0.84530 0.78600 0.01229
Se 0.27160 0.60830 0.54320 0.01039
O1 0.75890 0.78090 0.27330 0.01596
O2 0.03010 0.61350 0.47040 0.01406
O3 0.73330 0.94140 0.85630 0.01381
O4 0.95030 0.71600 0.95720 0.01659
O5 0.70870 0.55820 0.69160 0.02305
H41 0.08600 0.71000 0.91100 ?
H43 0.87400 0.78200 0.88200 ?
H52 0.85200 0.54100 0.64800 ?
H54 0.72000 0.62700 0.80300 ?