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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009834.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009834
loop_
_publ_author_name
'Eby R K'
'Hawthorne F C'
_publ_section_title
;
 Cornetite: modulated densely-packed Cu2+ oxysalt
 Locality: Mine de L'Etoile, Katanga, Zaire
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              127
_journal_page_last               136
_journal_volume                  40
_journal_year                    1989
_chemical_formula_sum            'Cu3 H3 O7 P'
_[local]_cod_chemical_formula_sum_orig 'Cu3 P O7 H3'
_chemical_name_mineral           Cornetite
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.854
_cell_length_b                   14.053
_cell_length_c                   7.086
_cell_volume                     1080.837
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 0.01900 0.12739 0.18760
Cu2 0.19409 0.24645 0.40293
Cu3 0.10041 0.45217 0.10920
P 0.38000 0.38640 0.20700
O1 0.26900 0.41010 0.08570
O2 0.92110 0.47260 0.17540
O3 0.48960 0.35960 0.08120
O4 0.34990 0.30340 0.34150
O-H1 0.05640 0.33900 0.95510
O-H2 0.18220 0.18760 0.14700
O-H3 0.13430 0.56790 0.24500
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.01020 0.01660 0.01120 0.00100 -0.00070 -0.00290
Cu2 0.01150 0.01580 0.01100 -0.00080 0.00140 -0.00380
Cu3 0.00950 0.01280 0.01400 -0.00220 0.00000 0.00080
P 0.00950 0.01490 0.00980 -0.00090 0.00060 -0.00080
O1 0.00790 0.02430 0.01650 -0.00110 -0.00100 0.00170
O2 0.01210 0.01270 0.01520 0.00330 -0.00060 0.00080
O3 0.01030 0.02490 0.01310 0.00130 0.00270 0.00190
O4 0.01570 0.01730 0.01150 0.00130 -0.00050 -0.00520
OH1 0.01100 0.01100 0.01000 -0.00220 0.00040 0.00170
OH2 0.01390 0.01450 0.00950 0.00050 -0.00230 -0.00210
OH3 0.01180 0.01310 0.01480 -0.00350 0.00100 0.00200
_cod_database_code 9009834