#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002839.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_2002839
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Meyer, S'
_publ_section_title
;
Synthese und Kristallstruktur eines Barium-Zink-Vanadylphosphats Ba Zn
(V O) (P O4)2 mit ((V O) (P O4))-Schichten
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              367
_journal_page_last               371
_journal_volume                  52
_journal_year                    1997
_chemical_formula_structural     'Ba Zn (V O) (P O4)2'
_chemical_formula_sum            'Ba O9 P2 V Zn'
_chemical_name_systematic
;
Barium zinc oxovanadium(IV) bis(phosphate(V))
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8137(10)
_cell_length_b                   9.039(1)
_cell_length_c                   18.53809(100)
_cell_volume                     1476.9
_refine_ls_R_factor_all          0.0683
_cod_database_code               2002839
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,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
Ba1 Ba2+ 8 c 0.16019(3) 0.00122(4) 0.409840(15) 1. 0 d
Zn1 Zn2+ 8 c 0.18588(7) 0.90800(7) 0.08490(3) 1. 0 d
V1 V4+ 8 c 0.0001(1) 0.15824(9) 0.21347(4) 1. 0 d
P1 P5+ 8 c 0.25163(15) 0.40586(13) 0.23802(6) 1. 0 d
P2 P5+ 8 c 0.45078(15) 0.79480(14) 0.52741(7) 1. 0 d
O1 O2- 8 c 0.0640(4) 0.6720(4) 0.4117(2) 1. 0 d
O2 O2- 8 c 0.1489(4) 0.8184(4) 0.2904(2) 1. 0 d
O3 O2- 8 c 0.3227(5) 0.9087(4) 0.5263(2) 1. 0 d
O4 O2- 8 c 0.0301(4) 0.1531(4) 0.2979(2) 1. 0 d
O5 O2- 8 c 0.3829(4) 0.6367(4) 0.5396(2) 1. 0 d
O6 O2- 8 c 0.3514(4) 0.4955(4) 0.1836(2) 1. 0 d
O7 O2- 8 c 0.5242(5) 0.7854(5) 0.4521(2) 1. 0 d
O8 O2- 8 c 0.1624(4) 0.5080(4) 0.2883(2) 1. 0 d
O9 O2- 8 c 0.1564(4) 0.3089(4) 0.1881(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
V4+ 4.000
P5+ 5.000
O2- -2.000
