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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012840.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_9012840
loop_
_publ_author_name
'Sieber, N. H. W.'
'Hofmeister, W.'
'Tillmanns, E.'
'Abraham, K.'
_publ_section_title
;
 Neue mineraldaten fur kupferphosphate und -arsenate von Reichenbach/Odw
;
_journal_name_full               'Fortschritte der Mineralogie'
_journal_page_first              231
_journal_page_last               232
_journal_volume                  62
_journal_year                    1984
_chemical_compound_source        'Reichenbach, Germany'
_chemical_formula_sum            'As2 Cu5 H4 O12'
_chemical_name_mineral           Cornubite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.93
_cell_angle_beta                 111.30
_cell_angle_gamma                107.47
_cell_length_a                   6.121
_cell_length_b                   6.251
_cell_length_c                   6.790
_cell_volume                     227.109
_database_code_amcsd             0012652
_exptl_crystal_density_diffrn    4.852
_cod_original_formula_sum        'Cu5 As2 O12 H4'
_cod_database_code               9012840
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
_atom_site_U_iso_or_equiv
Cu1 0.00000 0.00000 0.00000 0.00684
Cu2 0.99594 0.32402 0.33203 0.00785
Cu3 0.50677 0.32154 0.32393 0.00684
As 0.44718 0.17614 0.79809 0.00608
O2 0.83860 0.99050 0.21470 0.00899
O3 0.60340 0.01620 0.73860 0.00937
O5 0.38180 0.33950 0.60670 0.00849
O6 0.36500 0.65720 0.96230 0.00988
O-H1 0.83270 0.68830 0.86020 0.00709
O-H4 0.83830 0.34430 0.53290 0.00747