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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/9/9009704.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_9009704
loop_
_publ_author_name
'Catti M'
'Ferraris G'
'Ivaldi G'
_publ_section_title
;
 Hydrogen bonding in the crystalline state. Structure of talmessite,
 Ca2(Mg,Co)(AsO4)2*2H2O, and crystal chemistry of related minerals
 Locality: Bou-Azzer, Morocco
;
_journal_name_full               'Bulletin de Mineralogie'
_journal_page_first              230
_journal_page_last               236
_journal_volume                  100
_journal_year                    1977
_chemical_formula_sum            'As2 Ca2 Co0.35 H1.02 Mg0.65 O10'
_[local]_cod_chemical_formula_sum_orig 'Ca2 (Mg.65 Co.35) As2 O10 H1.02'
_chemical_name_mineral           Talmessite
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.3
_cell_angle_beta                 108.7
_cell_angle_gamma                108.1
_cell_length_a                   5.874
_cell_length_b                   6.943
_cell_length_c                   5.537
_cell_volume                     196.762
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
_atom_site_occupancy
Ca 0.29490 0.76220 0.65290 1.00000
Mg 0.00000 0.00000 0.00000 0.65000
Co 0.00000 0.00000 0.00000 0.35000
As 0.33410 0.24600 0.67030 1.00000
O1 0.34200 0.12720 0.92170 1.00000
O2 0.23850 0.05040 0.39860 1.00000
O3 0.15500 0.39160 0.64120 1.00000
O4 0.63950 0.38640 0.71490 1.00000
Wat 0.95330 0.27780 0.07450 1.00000
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
Ca 0.00950 0.01608 0.00975 0.00722 0.00545 -0.00165
Mg 0.01380 0.02229 0.01672 0.00912 0.00469 -0.00279
Co 0.01380 0.02229 0.01672 0.00912 0.00469 -0.00279
As 0.00266 0.00823 0.00393 0.00165 0.00127 -0.00241
O1 0.01292 0.01799 0.01380 0.00747 0.00709 0.00418
O2 0.01127 0.01874 0.00925 0.00887 -0.00127 -0.00811
O3 0.01343 0.01140 0.01811 0.00798 0.00621 0.00127
O4 0.01140 0.01786 0.01925 0.00203 0.00950 -0.00367
Wat 0.00886 0.01368 0.00507 0.00570 0.00393 -0.00025
_cod_database_code 9009704