#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002429.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_9002429
loop_
_publ_author_name
'Brugger J'
'Meisser N'
'Schenk K'
'Berlepsch P'
'Bonin M'
'Armbruster T'
'Nyfeler D'
'Schmidt S'
_publ_section_title
;
 Description and crystal structure of cabalzarite Ca(Mg,Al,Fe)2(AsO4)2(H2O,OH)2,
 a new mineral of the tsumcorite group
 Locality: Falotta, Graubunden, Switzerland
 Sample: CABA11.5, Lausanne
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1307
_journal_page_last               1314
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al0.816 As2 Ca Fe0.354 H3 Mg0.784 Mn0.046 O10'
_[local]_cod_chemical_formula_sum_orig
'Ca (Mg.784 Al.816 Fe.354 Mn.046) As2 O10 H3'
_chemical_name_mineral           Cabalzarite
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.25
_cell_angle_gamma                90
_cell_length_a                   8.925
_cell_length_b                   6.143
_cell_length_c                   7.352
_cell_volume                     364.570
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CaM1 0.00000 0.00000 0.00000 1.00000 0.00900
MgM2 0.25000 0.25000 0.50000 0.39200 0.00400
AlM2 0.25000 0.25000 0.50000 0.40800 0.00400
FeM2 0.25000 0.25000 0.50000 0.17700 0.00400
MnM2 0.25000 0.25000 0.50000 0.02300 0.00400
As 0.91597 0.50000 0.20844 1.00000 0.00491
Ow1 0.34010 0.50000 0.40890 1.00000 0.01020
O2 0.31680 0.00000 0.36480 1.00000 0.00980
O3 0.03710 0.27710 0.25190 1.00000 0.00840
O4 0.24020 0.50000 0.01870 1.00000 0.01400
H11 0.42780 0.50000 0.47850 0.50000 0.01500
H14 0.33210 0.50000 0.30580 1.00000 0.05200
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
CaM1 0.01060 0.00880 0.01000 0.00000 0.00670 0.00000
MgM2 0.00330 0.00410 0.00380 0.00060 0.00070 -0.00050
AlM2 0.00330 0.00410 0.00380 0.00060 0.00070 -0.00050
FeM2 0.00330 0.00410 0.00380 0.00060 0.00070 -0.00050
MnM2 0.00330 0.00410 0.00380 0.00060 0.00070 -0.00050
As 0.00360 0.00670 0.00490 0.00000 0.00225 0.00000
Ow1 0.00670 0.01820 0.00600 0.00000 0.00310 0.00000
O2 0.00780 0.01330 0.01130 0.00000 0.00710 0.00000
O3 0.00780 0.00750 0.01030 0.00110 0.00390 0.00040
O4 0.00860 0.02400 0.00650 0.00000 0.00010 0.00000