#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002750.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_2002750
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Park, C-H'
_publ_section_title
;
Zur Kenntnis der Tief- und Hochtemperaturform eines Oxidarsenates des
Zinks: Zn O Zn3 (As O4)3
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              233
_journal_page_last               239
_journal_volume                  51
_journal_year                    1996
_chemical_formula_structural     'Zn4 (As O4)2 O'
_chemical_formula_sum            'As2 O9 Zn4'
_chemical_name_systematic        'Tetrazink bis(arsenate(V)) oxide - LT'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.528(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.807(3)
_cell_length_b                   8.180(2)
_cell_length_c                   9.967(2)
_cell_volume                     715.4
_refine_ls_R_factor_all          0.0998
_cod_database_code               2002750
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_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 0.32326(9) -0.31813(11) 0.47773(9) 1. 0 d
Zn2 Zn2+ 4 e 0.55291(10) -0.01998(12) 0.65584(10) 1. 0 d
Zn3 Zn2+ 4 e 0.33654(10) 0.25858(11) 0.53982(11) 1. 0 d
Zn4 Zn2+ 4 e 0.99062(10) 0.19307(12) 0.50455(11) 1. 0 d
As1 As5+ 4 e 0.28632(8) 0.01655(8) 0.78562(8) 1. 0 d
As2 As5+ 4 e 0.10799(8) 0.00311(8) 0.26426(8) 1. 0 d
O1 O2- 4 e 0.1227(6) -0.1803(6) 0.3459(6) 1. 0 d
O2 O2- 4 e 0.2999(6) 0.1703(6) 0.9044(6) 1. 0 d
O3 O2- 4 e -0.0617(6) 0.0212(6) 0.1139(6) 1. 0 d
O4 O2- 4 e 0.4088(6) 0.0702(8) 0.7178(6) 1. 0 d
O5 O2- 4 e 0.3306(6) -0.1576(7) 0.8874(6) 1. 0 d
O6 O2- 4 e 0.1143(6) 0.0010(6) 0.6378(6) 1. 0 d
O7 O2- 4 e 0.4867(5) -0.1741(7) 0.4916(6) 1. 0 d
O8 O2- 4 e 0.2371(6) 0.0132(7) 0.1913(6) 1. 0 d
O9 O2- 4 e 0.1451(6) 0.1616(7) 0.3833(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
As5+ 5.000
O2- -2.000
