#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/27/2002760.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_2002760
_chemical_name_systematic          'Trizink bis(arsenate(V)) - $-beta'
_chemical_formula_structural       'Zn3 (As O4)2'
_chemical_formula_sum              'As2 O8 Zn3'
_publ_section_title
;
Zur Kenntnis zweier Formen des Zinkorthoarsenates: $-alpha Zn3 (As O4)2
und $-beta - Zn3 (As O4)2
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Park, C-H'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                333
_journal_page_last                 337
_cell_length_a                     5.2805(9)
_cell_length_b                     8.494(2)
_cell_length_c                     7.726(3)
_cell_angle_alpha                  90
_cell_angle_beta                   96.39(3)
_cell_angle_gamma                  90
_cell_volume                       344.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zn2+   2.000
  As5+   5.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Zn1   Zn2+   4 e -0.4103(3) 0.1384(2) 0.1119(2) 1.  0 d
  Zn2   Zn2+   2 b -0.5 0.5 0. 1.  0 d
  As1   As5+   4 e 0.0437(2) 0.30755(14) 0.19134(15) 1.  0 d
  O1    O2-    4 e -0.0712(14) 0.1316(10) 0.2517(10) 1.  0 d
  O2    O2-    4 e -0.1828(16) 0.3634(11) 0.0373(11) 1.  0 d
  O3    O2-    4 e 0.3321(16) 0.3024(11) 0.1204(13) 1.  0 d
  O4    O2-    4 e 0.0687(18) 0.4341(10) 0.363(1) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Zn1   0.0090(6) -0.0005(5) -0.0028(5) 0.0103(6) -0.0007(5) 0.0148(7)
  Zn2   0.0167(10) 0.0031(9) -0.0007(9) 0.0224(12) 0.0031(10) 0.0302(13)
  As1   0.0041(4) 0.0001(4) -0.0003(3) 0.0089(5) -0.0009(4) 0.0090(5)
  O1    0.011(3) -0.005(3) 0.002(3) 0.022(4) 0.002(3) 0.019(4)
  O2    0.015(4) 0.003(3) -0.004(3) 0.028(4) 0.001(4) 0.022(4)
  O3    0.014(3) 0.001(3) 0.003(3) 0.020(4) 0.002(4) 0.041(5)
  O4    0.032(5) -0.003(4) -0.003(3) 0.018(4) 0.003(3) 0.015(4)
_refine_ls_R_factor_all            0.1832
_cod_database_code 2002760