#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012343.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_2012343
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1234
_journal_page_last  1236
_publ_section_title
;
Ca~4~IrO~6~, Ca~3~MgIrO~6~ and Ca~3~ZnIrO~6~
;
loop_
_publ_author_name
  'Davis, Matthew J.'
  'Smith, Mark D.'
  'zur Loye, Hans-Conrad'
_chemical_formula_moiety  'Ca4 Ir O6'
_chemical_formula_sum  'Ca4 Ir O6'
_chemical_formula_iupac  'Ca4 Ir O6'
_chemical_formula_weight  448.52
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'R -3 c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'y, x, -z+1/2'
  'x-y, -y, -z+1/2'
  '-x, -x+y, -z+1/2'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'y+2/3, x+1/3, -z+5/6'
  'x-y+2/3, -y+1/3, -z+5/6'
  '-x+2/3, -x+y+1/3, -z+5/6'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  'y+1/3, x+2/3, -z+7/6'
  'x-y+1/3, -y+2/3, -z+7/6'
  '-x+1/3, -x+y+2/3, -z+7/6'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-y, -x, z-1/2'
  '-x+y, y, z-1/2'
  'x, x-y, z-1/2'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-y+2/3, -x+1/3, z-1/6'
  '-x+y+2/3, y+1/3, z-1/6'
  'x+2/3, x-y+1/3, z-1/6'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
  '-y+1/3, -x+2/3, z+1/6'
  '-x+y+1/3, y+2/3, z+1/6'
  'x+1/3, x-y+2/3, z+1/6'
_cell_length_a  9.3030(5)
_cell_length_b  9.3030(5)
_cell_length_c  11.0864(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  830.93(9)
_cell_formula_units_Z  6
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.378
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ca1  -.36207(10)  .0000  .2500  .00693(17) Uani d S 1 . . Ca
  Ca2 1.0000  .0000  .2500  .0122(4) Uani d S 1 . . Ca
  Ir 1.0000  .0000  .0000  .00359(12) Uani d S 1 . . Ir
  O1  -.1588(3)  .0285(3)  .1081(2)  .0098(4) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ca1  .0070(3)  .0062(3)  .0073(3)  .00310(17)  -.00039(13)  -.0008(3)
  Ca2  .0134(6)  .0134(6)  .0098(8)  .0067(3)  .000  .000
  Ir  .00327(13)  .00327(13)  .00422(16)  .00164(7)  .000  .000
  O1  .0090(10)  .0100(10)  .0119(9)  .0060(9)  .0053(8)  -.0003(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ca1 O1 5 2.371(2) ?
  Ca1 O1 . 2.371(2) yes
  Ca1 O1 25_455 2.493(2) yes
  Ca1 O1 35_445 2.493(2) ?
  Ca1 O1 18_444 2.519(2) ?
  Ca1 O1 8_455 2.519(2) yes
  Ca1 O1 34_445 2.699(3) ?
  Ca1 O1 27_455 2.699(3) yes
  Ca1 Ir 16_434 3.1164(4) ?
  Ca1 Ir 7_355 3.1165(4) ?
  Ca1 Ca2 1_455 3.3683(9) ?
  Ca1 Ca1 26_445 3.5032(4) ?
  Ca2 O1 6_655 2.263(2) yes
  Ca2 O1 2_655 2.263(2) ?
  Ca2 O1 3_655 2.263(2) ?
  Ca2 O1 1_655 2.263(2) ?
  Ca2 O1 4_655 2.263(2) ?
  Ca2 O1 5_655 2.263(2) ?
  Ca2 Ir . 2.7716(2) yes
  Ca2 Ir 4_645 2.7716(2) ?
  Ca2 Ca1 3_655 3.3683(9) ?
  Ca2 Ca1 2_655 3.3683(9) ?
  Ca2 Ca1 1_655 3.3683(9) ?
  Ca2 Ca1 33_655 3.5032(4) ?
  Ir O1 3_655 2.020(2) yes
  Ir O1 21_655 2.020(2) ?
  Ir O1 2_655 2.020(2) ?
  Ir O1 1_655 2.020(2) ?
  Ir O1 20_655 2.020(2) ?
  Ir O1 19_655 2.020(2) ?
  Ir Ca2 19_755 2.7716(2) ?
  Ir Ca1 27_655 3.1164(4) ?
  Ir Ca1 15_544 3.1164(4) ?
  Ir Ca1 14_654 3.1164(4) ?
  Ir Ca1 26_545 3.1164(4) ?
  O1 Ir 1_455 2.020(2) ?
  O1 Ca2 1_455 2.263(2) ?
  O1 Ca1 25_455 2.493(2) ?
  O1 Ca1 15_444 2.519(2) ?
  O1 Ca1 26_445 2.699(3) ?