#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/23/2012345.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_2012345
_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~
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
loop_
_publ_author_name
  'Davis, Matthew J.'
  'Smith, Mark D.'
  'zur Loye, Hans-Conrad'
_chemical_formula_moiety  'Ca3.50 Zn0.50 Ir O6'
_chemical_formula_sum            'Ca3.5 Ir O6 Zn0.5'
_[local]_cod_chemical_formula_sum_orig 'Ca3.50 Zn0.50 Ir O6'
_chemical_formula_iupac  'Ca3.50 Zn0.50 Ir O6'
_chemical_formula_weight  461.17
_symmetry_cell_setting  trigonal
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  9.2641(3)
_cell_length_b  9.2641(3)
_cell_length_c  11.0298(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  819.79(5)
_cell_formula_units_Z  6
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.605
_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
  O  .1585(4)  .9738(4)  .3897(3)  .0115(6) Uani d . 1 . . O
  Ir  .0000 1.0000  .5000  .00439(13) Uani d S 1 . . Ir
  Ca1  .97173(12)  .6667  .4167  .0073(2) Uani d S 1 . . Ca
  Zn  .0000 1.0000  .2500  .0087(3) Uani d SP  .50 . . Zn
  Ca2  .0000 1.0000  .2500  .0087(3) Uani d SP  .50 . . Ca
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
  O  .0103(13)  .0126(13)  .0137(13)  .0073(12)  .0054(11)  -.0016(10)
  Ir  .00377(14)  .00377(14)  .00563(19)  .00188(7)  .000  .000
  Ca1  .0066(3)  .0065(4)  .0088(4)  .0033(2)  -.00040(18)  -.0008(4)
  Zn  .0099(5)  .0099(5)  .0064(6)  .0050(2)  .000  .000
  Ca2  .0099(5)  .0099(5)  .0064(6)  .0050(2)  .000  .000
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
  O Ir . 2.012(3) ?
  O Ca2 . 2.223(3) ?
  O Zn . 2.223(3) ?
  O Ca1 31_665 2.349(3) ?
  O Ca1 1_455 2.501(3) ?
  O Ca1 21_556 2.536(3) ?
  O Ca1 2_665 2.675(3) ?
  Ir O 3_465 2.012(3) ?
  Ir O 21_666 2.012(3) ?
  Ir O 20_456 2.012(3) ?
  Ir O 19_576 2.012(3) ?
  Ir O 2_675 2.012(3) y
  Ir Ca2 19_576 2.75745(13) ?
  Ir Ca2 . 2.75745(13) ?
  Ir Zn . 2.75745(13) y
  Ir Zn 19_576 2.75745(13) ?
  Ir Ca1 20_466 3.1049(5) ?
  Ir Ca1 2_665 3.1049(5) ?
  Ca1 O 35_545 2.349(3) ?
  Ca1 O 31_665 2.349(3) y
  Ca1 O 11_665 2.501(3) ?
  Ca1 O 1_655 2.501(3) y
  Ca1 O 30_565 2.536(3) ?
  Ca1 O 20_556 2.536(3) y
  Ca1 O 3_565 2.675(3) y
  Ca1 O 10_455 2.675(3) ?
  Ca1 Ir 10_455 3.1049(5) ?
  Ca1 Ir 1_655 3.1049(5) ?
  Ca1 Ca2 31_665 3.3499(11) ?
  Ca1 Zn 31_665 3.3499(11) ?
  Zn O 6 2.223(3) y
  Zn O 2_675 2.223(3) ?
  Zn O 3_465 2.223(3) ?
  Zn O 5_675 2.223(3) ?
  Zn O 4_465 2.223(3) ?
  Zn Ir 4_465 2.75745(13) ?
  Zn Ca1 32_465 3.3499(11) ?
  Zn Ca1 33_445 3.3499(11) ?
  Zn Ca1 31_665 3.3499(11) ?
  Zn Ca1 14_554 3.4893(4) ?
  Ca2 O 6 2.223(3) ?
  Ca2 O 2_675 2.223(3) ?
  Ca2 O 3_465 2.223(3) ?
  Ca2 O 5_675 2.223(3) ?
  Ca2 O 4_465 2.223(3) ?
  Ca2 Ir 4_465 2.75745(13) ?
  Ca2 Ca1 32_465 3.3499(11) ?
  Ca2 Ca1 33_445 3.3499(11) ?
  Ca2 Ca1 31_665 3.3499(11) ?
  Ca2 Ca1 14_554 3.4893(4) ?
_cod_database_code 2012345