#------------------------------------------------------------------------------
#$Date: 2017-09-03 00:45:38 +0200 (Sun, 03 Sep 2017) $
#$Revision: 200134 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/23/2002312.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_2002312
loop_
_publ_author_name
'Waburg, M.'
'M\"uller-Buschbaum, Hk.'
_publ_section_title
;
 ZnTa~2~O~6~, ein neuer Vertreter des tri-\a-PbO~2~ Typs (mit ergaenzenden
 Daten \"uber ZnNb~2~O~6~)
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   1
_journal_name_full
;
 Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first              55
_journal_page_last               60
_journal_paper_doi               10.1002/zaac.19845080109
_journal_volume                  508
_journal_year                    1984
_chemical_formula_structural     'Zn Nb2 O6'
_chemical_formula_sum            'Nb2 O6 Zn'
_chemical_name_systematic        'Zinc diniobium oxide'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.208
_cell_length_b                   5.726
_cell_length_c                   5.04
_cell_volume                     410.0
_refine_ls_R_factor_all          0.072
_cod_database_code               2002312
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
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
Zn1 Zn2+ 4 c 0. 0.3261(5) 0.25 1. 0 d
Nb1 Nb5+ 8 d 0.1604(1) 0.1824(2) 0.7548(5) 1. 0 d
O1 O2- 8 d 0.096(1) 0.109(3) 0.074(3) 1. 0 d
O2 O2- 8 d 0.420(1) 0.117(3) 0.087(3) 1. 0 d
O3 O2- 8 d 0.756(1) 0.124(2) 0.081(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Nb5+ 5.000
O2- -2.000
