#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002759.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_2002759
_chemical_name_systematic          'Trizink bis(arsenate(V)) - $-alpha'
_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'
  'Frerichs, D'
_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                     6.3061(14)
_cell_length_b                     8.652(2)
_cell_length_c                     11.321(4)
_cell_angle_alpha                  90
_cell_angle_beta                   92.25(5)
_cell_angle_gamma                  90
_cell_volume                       617.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '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 0.2424(2) 0.16439(12) 0.6323(1) 1.  0 d
  Zn2   Zn2+   4 e 0.6175(2) 0.03129(12) 0.87775(11) 1.  0 d
  Zn3   Zn2+   4 e 0.9077(2) 0.18983(12) 0.4318(1) 1.  0 d
  As1   As5+   4 e 0.41401(13) 0.11356(10) 0.36801(8) 1.  0 d
  As2   As5+   4 e 0.89619(13) 0.06049(9) 0.15107(8) 1.  0 d
  O1    O2-    4 e 0.6044(9) 0.2398(6) 0.4176(6) 1.  0 d
  O2    O2-    4 e -0.0408(9) 0.2411(6) 0.1054(5) 1.  0 d
  O3    O2-    4 e 0.2029(10) 0.1299(7) 0.4563(6) 1.  0 d
  O4    O2-    4 e 0.0847(9) -0.0704(7) 0.1195(6) 1.  0 d
  O5    O2-    4 e 0.3395(9) 0.1547(6) 0.2252(5) 1.  0 d
  O6    O2-    4 e 0.6691(9) -0.0032(8) 0.0828(5) 1.  0 d
  O7    O2-    4 e 0.4836(10) -0.0714(7) 0.3645(7) 1.  0 d
  O8    O2-    4 e -0.1289(10) 0.0504(7) 0.2982(5) 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   0.0116(4) 0.0028(4) -0.0018(4) 0.0134(5) -0.0026(4) 0.0159(5)
  Zn2   0.0088(4) -0.0008(4) 0.0018(4) 0.0135(5) -0.0045(4) 0.0196(6)
  Zn3   0.0090(4) 0.0005(4) -0.0016(4) 0.0127(5) -0.0022(4) 0.0134(5)
  As1   0.0055(3) 0.0005(3) -0.0001(3) 0.0086(4) .0000(3) 0.0073(4)
  As2   0.0062(3) -0.0006(3) 0.0003(3) 0.0068(3) -0.0004(3) 0.0071(4)
  O1    0.007(3) .000(2) -0.003(2) 0.003(2) 0.002(2) 0.017(3)
  O2    0.007(2) 0.002(2) -0.004(2) 0.009(3) 0.002(2) 0.008(3)
  O3    0.011(3) -0.001(2) -0.001(2) 0.017(3) .000(2) 0.013(3)
  O4    0.007(2) -0.002(2) -0.004(2) 0.013(3) -0.002(2) 0.012(3)
  O5    0.012(3) 0.004(2) 0.001(2) 0.007(2) 0.003(2) 0.009(3)
  O6    0.007(2) -0.003(2) -0.002(2) 0.024(3) -0.002(2) 0.004(3)
  O7    0.007(2) 0.002(2) -0.002(3) 0.007(3) -0.002(3) 0.033(4)
  O8    0.024(3) 0.002(2) 0.008(2) 0.007(3) 0.002(2) 0.006(3)
_refine_ls_R_factor_all            0.1824
_cod_database_code 2002759