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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002673.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_2002673
loop_
_publ_author_name
'Szillat, H'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Synthese und Kristallstruktur eines Oxoantimonats mit Verwandtschaft
zum Delafossit-Typ: Cu3 Mg Sb1.4 O6
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              261
_journal_page_last               264
_journal_volume                  50
_journal_year                    1995
_chemical_formula_structural     'Cu3 (Mg Sb1.4 O6)'
_chemical_formula_sum            'Cu3 Mg O6 Sb1.4'
_chemical_name_systematic
;
Tricopper magnesium antimony oxide (3/1/1.4/6)
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.3479(13)
_cell_length_b                   5.3479(13)
_cell_length_c                   34.48198(800)
_cell_volume                     854.1
_refine_ls_R_factor_all          0.049
_cod_original_sg_symbol_H-M      'R 3 c H'
_cod_database_code               2002673
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+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
Cu1 Cu1+ 18 b 0.66570(6) 0.98944(2) 0.078930(14) 1. 0 d
Sb1 Sb5+ 6 a 0.6667 0.3333 0.162440(2) 0.5 0 d
Sb2 Sb5+ 6 a 0.3333 0.6667 0.162310(4) 0.9 0 d
Mg1 Mg2+ 6 a 0.6667 0.3333 0.99813(3) 1. 0 d
O1 O2- 18 b 0.64905(13) 0.99234(14) 0.13211(3) 1. 0 d
O2 O2- 18 b 0.67317(13) 0.99270(15) 0.02493(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Sb5+ 5.000
Mg2+ 2.000
O2- -2.000
