#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005672.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_9005672
loop_
_publ_author_name
'Keller, P.'
'Lissner, F.'
'Schleid, T.'
_publ_section_title
;
 The crystal structures of zincroselite and gaitite: Two natural
 polymorphs of Ca2Zn[AsO4]2·2H2O from Tsumeb, Namibia
 Note: c cell edge corrected by authors
 Locality: Tsumeb, Namibia
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              353
_journal_page_last               359
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum            'As2 Ca2 H4 Mg0.42 O10 Zn0.58'
_chemical_name_mineral           Gaitite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.41
_cell_angle_beta                 109.08
_cell_angle_gamma                108.09
_cell_length_a                   5.899
_cell_length_b                   6.978
_cell_length_c                   5.575
_cell_volume                     199.258
_exptl_crystal_density_diffrn    3.685
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_6674'
_[local]_cod_chemical_formula_sum_orig 'Ca2 (Zn.58 Mg.42) As2 O10 H4'
_cod_database_code               9005672
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
_atom_site_U_iso_or_equiv
CaA 0.29405 0.76227 0.65237 1.00000 0.00980
ZnM 0.00000 0.00000 0.00000 0.58000 0.00890
MgM 0.00000 0.00000 0.00000 0.42000 0.00890
AsX 0.33451 0.24613 0.67138 1.00000 0.00720
O1 0.34290 0.12980 0.92180 1.00000 0.01120
O2 0.24010 0.05040 0.40100 1.00000 0.01300
O3 0.15520 0.39160 0.64200 1.00000 0.01110
O4 0.64170 0.38510 0.71590 1.00000 0.01140
O5 0.95410 0.27370 0.07360 1.00000 0.01110
H1 0.08800 0.36000 0.13300 1.00000 0.02200
H2 0.88300 0.29400 0.96700 1.00000 0.03690
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
CaA 0.01010 0.01090 0.00860 0.00410 0.00390 0.00210
ZnM 0.00930 0.00890 0.00930 0.00440 0.00380 0.00190
MgM 0.00930 0.00890 0.00930 0.00440 0.00380 0.00190
AsX 0.00740 0.00770 0.00700 0.00320 0.00270 0.00220
O1 0.01060 0.01410 0.01100 0.00550 0.00470 0.00650
O2 0.01460 0.01380 0.00860 0.00670 0.00190 -0.00010
O3 0.01160 0.01210 0.01230 0.00710 0.00490 0.00440
O4 0.00820 0.01190 0.01270 0.00210 0.00420 0.00300
O5 0.01010 0.01020 0.01090 0.00320 0.00220 0.00290