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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005671.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_9005671
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
 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 Mg0.14 O10 Zn0.86'
_chemical_name_mineral           Zincroselite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.69
_cell_angle_gamma                90
_cell_length_a                   5.827
_cell_length_b                   12.899
_cell_length_c                   5.646
_cell_volume                     404.301
_exptl_crystal_density_diffrn    3.727
_[local]_cod_chemical_formula_sum_orig 'Ca2 (Zn.86 Mg.14) As2 O10 H4'
_cod_database_code               9005671
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
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 0.00980 0.01200 0.01200 -0.00100 0.00390 -0.00160
ZnM 0.01180 0.01500 0.01500 0.00020 0.00260 -0.00390
MgM 0.01180 0.01500 0.01500 0.00020 0.00260 -0.00390
AsX 0.00890 0.00970 0.00890 0.00010 0.00200 0.00020
O1 0.01120 0.01460 0.01790 0.00350 0.00330 0.00070
O2 0.01200 0.01290 0.01200 0.00040 0.00210 0.00330
O3 0.01420 0.01380 0.01500 -0.00390 0.00520 -0.00020
O4 0.01360 0.01540 0.01420 -0.00170 0.00470 -0.00530
O5 0.01470 0.01220 0.01140 -0.00160 0.00290 0.00080
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 0.56250 0.12160 0.22950 1.00000 0.01110
ZnM 0.00000 0.00000 0.00000 0.86000 0.01420
MgM 0.00000 0.00000 0.00000 0.14000 0.01420
AsX 0.21853 0.12058 0.56501 1.00000 0.00930
O1 0.28430 0.05400 0.83750 1.00000 0.01480
O2 0.23960 0.03580 0.34230 1.00000 0.01270
O3 0.94460 0.17340 0.49520 1.00000 0.01420
O4 0.43940 0.20640 0.56960 1.00000 0.01430
O5 0.81570 0.13930 0.96340 1.00000 0.01300
H1 0.89800 0.19500 0.98600 1.00000 0.01770
H2 0.73100 0.14800 0.84100 1.00000 0.04260
_journal_paper_doi 10.1127/0935-1221/2004/0016-0353