#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002430.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_9002430
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
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1307
_journal_page_last               1314
_journal_volume                  85
_journal_year                    2000
_chemical_compound_source        'Falotta, Graubunden, Switzerland'
_chemical_formula_sum            'Al0.84 As2 Ca Fe0.08 H3 Mg0.82 Mn0.26 O10'
_chemical_name_mineral           Cabalzarite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.494
_cell_angle_gamma                90
_cell_length_a                   8.9284
_cell_length_b                   6.1314
_cell_length_c                   7.3439
_cell_formula_units_Z            2
_cell_volume                     362.886
_database_code_amcsd             0002515
_exptl_crystal_density_diffrn    3.791
_cod_original_formula_sum        'Ca (Mg.82 Al.84 Fe.08 Mn.26) As2 O10 H3'
_cod_database_code               9002430
loop_
_space_group_symop_operation_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 0.01540
MgM2 0.25000 0.25000 0.50000 0.41000 0.01000
AlM2 0.25000 0.25000 0.50000 0.42000 0.01000
FeM2 0.25000 0.25000 0.50000 0.04000 0.01000
MnM2 0.25000 0.25000 0.50000 0.13000 0.01000
As 0.91648 0.50000 0.20931 1.00000 0.00920
O1 0.33960 0.50000 0.41030 1.00000 0.01660
O2 0.31690 0.00000 0.36360 1.00000 0.01740
O3 0.03760 0.27640 0.25280 1.00000 0.00150
O4 0.23850 0.50000 0.01860 1.00000 0.02130
H11 0.45000 0.50000 0.43000 0.50000 0.07000
H14 0.29400 0.50000 0.27000 1.00000 0.03000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002515
