#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002673.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
_chemical_name_systematic
;
Tricopper magnesium antimony oxide (3/1/1.4/6)
;
_chemical_formula_structural       'Cu3 (Mg Sb1.4 O6)'
_chemical_formula_sum              'Cu3 Mg O6 Sb1.4'
_publ_section_title
;
Synthese und Kristallstruktur eines Oxoantimonats mit Verwandtschaft
zum Delafossit-Typ: Cu3 Mg Sb1.4 O6
;
loop_
_publ_author_name
  'Szillat, H'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    50
_journal_year                      1995
_journal_page_first                261
_journal_page_last                 264
_cell_length_a                     5.3479(13)
_cell_length_b                     5.3479(13)
_cell_length_c                     34.48198(800)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       854.1
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R 3 c H'
_symmetry_Int_Tables_number        161
_symmetry_cell_setting             trigonal
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_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  Sb5+   5.000
  Mg2+   2.000
  O2-   -2.000
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
_refine_ls_R_factor_all            0.049