#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/25/2002520.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_2002520
loop_
_publ_author_name
'Boehlke, A'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ein neues Strontium-Oxometallat Sr9 Zn4 Cu2 O14, mit Sr2+ in
flaechenverknuepften Oktaedern
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              17
_journal_page_last               23
_journal_paper_doi               10.1002/zaac.19905830103
_journal_volume                  583
_journal_year                    1990
_chemical_formula_structural     'Sr9 Zn4 Cu2 O14'
_chemical_formula_sum            'Cu2 O14 Sr9 Zn4'
_chemical_name_systematic        'Nonastrontium tetrazinc dicopper(I) oxide'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.63(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.217(14)
_cell_length_b                   3.612(1)
_cell_length_c                   11.286(6)
_cell_volume                     895.4
_refine_ls_R_factor_all          0.067
_cod_database_code               2002520
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-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
Sr1 Sr2+ 4 i 0.3132(1) 0. 0.1029(2) 1. 0 d
Sr2 Sr2+ 4 i 0.4902(1) 0. 0.1920(2) 1. 0 d
Sr3 Sr2+ 2 d 0. 0.5 0.5 1. 0 d
Sr4 Sr2+ 4 i 0.6938(1) 0. 0.5704(2) 1. 0 d
Sr5 Sr2+ 4 i 0.6867(1) 0. 0.2255(2) 1. 0 d
Zn1 Zn2+ 4 i 0.8905(1) 0. 0.2976(2) 1. 0 d
Zn2 Zn2+ 4 i 0.1024(1) 0. 0.0379(2) 1. 0 d
Cu1 Cu1+ 4 i 0.1061(1) 0. 0.3755(3) 1. 0 d
O1 O2- 4 i 0.197(1) 0. 0.069(1) 1. 0 d
O2 O2- 4 i 0.809(1) 0. 0.598(1) 1. 0 d
O3 O2- 4 i 0.406(1) 0. 0.359(1) 1. 0 d
O4 O2- 4 i 0.797(1) 0. 0.269(1) 1. 0 d
O5 O2- 4 i 0.581(1) 0. 0.094(1) 1. 0 d
O6 O2- 4 i 0.024(1) 0. 0.350(1) 1. 0 d
O7 O2- 4 i 0.911(1) 0. 0.134(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Zn2+ 2.000
Cu1+ 1.000
O2- -2.000
