#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002621.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_2002621
_chemical_name_systematic          'Tricalcium iridium(IV) copper oxide'
_chemical_formula_structural       'Ca3 Ir Cu O6'
_chemical_formula_sum              'Ca3 Cu Ir O6'
_publ_section_title                'Zur Kenntnis von Ca3 Ir Cu O6'
loop_
_publ_author_name
  'Tomaszewska, A'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    619
_journal_year                      1993
_journal_page_first                534
_journal_page_last                 536
_cell_length_a                     9.032(3)
_cell_length_b                     9.295(2)
_cell_length_c                     6.466(2)
_cell_angle_alpha                  90
_cell_angle_beta                   91.35(2)
_cell_angle_gamma                  90
_cell_volume                       542.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Ir4+   4.000
  Cu2+   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
  Ca1   Ca2+   4 e 0.5 0.8971(5) 0.25 1.  0 d
  Ca2   Ca2+   8 f 0.6840(3) 0.5725(3) 0.3849(5) 1.  0 d
  Ir1   Ir4+   4 c 0.75 0.75 0. 1.  0 d
  Cu1   Cu2+   4 e 0.5 0.6977(5) 0.75 1.  0 d
  O1    O2-    8 f 0.941(1) 0.145(1) 0.452(2) 1.  0 d
  O2    O2-    8 f 0.278(1) 0.688(1) 0.792(2) 1.  0 d
  O3    O2-    8 f 0.362(1) 0.929(1) 0.571(2) 1.  0 d
_refine_ls_R_factor_all            0.054