#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009344.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_9009344
loop_
_publ_author_name
'Giuseppetti, G.'
'Tadini, C.'
_publ_section_title
;The crystal structure of austinite, CaZn(AsO4)(OH), from Kamareza, Laurion
 (Greece) Locality: Kamareza, Laurion, Greece
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              159
_journal_page_last               166
_journal_volume                  1988
_journal_year                    1988
_chemical_compound_source        'Kamareza, Laurion, Greece'
_chemical_formula_sum            'As Ca H O5 Zn'
_chemical_name_mineral           Austinite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.505
_cell_length_b                   9.037
_cell_length_c                   5.921
_cell_volume                     401.578
_database_code_amcsd             0014822
_exptl_crystal_density_diffrn    4.324
_cod_original_formula_sum        'Ca Zn As O5 H'
_cod_database_code               9009344
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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
Ca 0.01256 0.00703 0.01083 0.00137 0.00135 0.00163
Zn 0.01341 0.01200 0.00639 -0.00103 0.00090 0.00163
As 0.00885 0.00745 0.00675 -0.00069 0.00023 -0.00081
O1 0.01027 0.01034 0.00657 -0.00378 -0.00068 0.00108
O2 0.01027 0.01324 0.01545 0.00687 -0.00158 0.00271
O3 0.01341 0.00993 0.00888 0.00309 0.00135 0.00027
O4 0.01626 0.01076 0.01137 0.00447 0.00045 0.00325
Oh 0.01313 0.00621 0.00959 -0.00034 0.00023 0.00271
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.36890 0.67200 0.52200 0.11145
Zn 0.76400 0.50650 0.75700 0.08663
As 0.37710 0.32320 0.48300 0.05839
O1 0.55200 0.44130 0.51000 0.03432
O2 0.20790 0.43700 0.41100 1.02626
O3 0.64840 0.73310 0.76900 0.06143
O4 0.60330 0.70940 0.24200 0.64605
O-h 0.89050 0.57270 0.49200 0.06041
H 0.99300 0.52300 0.50000 0.15198