#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012344.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_2012344
_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  'Ca3.34 Mg0.66 Ir O6'
_chemical_formula_sum            'Ca3.34 Ir Mg0.66 O6'
_[local]_cod_chemical_formula_sum_orig 'Ca3.34 Mg0.66 Ir O6'
_chemical_formula_iupac  'Ca3.34 Mg0.66 Ir O6'
_chemical_formula_weight  438.16
_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  9.2876(4)
_cell_length_b  9.2876(4)
_cell_length_c  11.0200(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  823.23(8)
_cell_formula_units_Z  6
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.303
_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  .30466(7)  .3333  .0833  .00731(13) Uani d S 1 . . Ca
  Ca2  .0000  .0000  .7500  .0047(6) Uani d SP  .338(10) . . Ca
  Mg  .0000  .0000  .7500  .0047(6) Uani d SP  .66 . . Mg
  Ir  .0000  .0000 1.0000  .00436(8) Uani d S 1 . . Ir
  O  .1853(2)  .0275(2) 1.10975(16)  .0110(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  .0065(2)  .0058(3)  .0094(3)  .00292(15)  -.00044(11)  -.0009(2)
  Ca2  .0045(7)  .0045(7)  .0050(9)  .0023(4)  .000  .000
  Mg  .0045(7)  .0045(7)  .0050(9)  .0023(4)  .000  .000
  Ir  .00302(9)  .00302(9)  .00705(11)  .00151(4)  .000  .000
  O  .0075(9)  .0114(9)  .0146(8)  .0051(8)  -.0058(7)  -.0012(6)
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 O 29_554 2.3590(19) yes
  Ca1 O 25_556 2.3591(19) ?
  Ca1 O 17 2.4967(19) yes
  Ca1 O 1_554 2.4967(19) ?
  Ca1 O 34_554 2.5301(19) yes
  Ca1 O 21_556 2.5302(19) ?
  Ca1 O 18 2.689(2) yes
  Ca1 O 2_554 2.689(2) ?
  Ca1 Ir 16 3.1103(3) ?
  Ca1 Ir 1_554 3.1103(3) ?
  Ca1 Ca2 7_554 3.3621(7) ?
  Ca1 Mg 7_554 3.3621(7) ?
  Ca2 O 22 2.2310(19) ?
  Ca2 O 21_557 2.231(2) ?
  Ca2 O 23 2.2310(19) ?
  Ca2 O 24 2.231(2) ?
  Ca2 O 19_557 2.2310(19) ?
  Ca2 O 20_557 2.2310(19) ?
  Ca2 Ir . 2.7550(2) ?
  Ca2 Ir 4_556 2.7550(2) ?
  Ca2 Ca1 13_445 3.3621(7) ?
  Ca2 Ca1 15 3.3622(7) ?
  Ca2 Ca1 14_545 3.3622(7) ?
  Ca2 Ca1 31 3.4934(3) ?
  Mg O 22 2.2310(19) yes
  Mg O 21_557 2.231(2) ?
  Mg O 23 2.2310(19) ?
  Mg O 24 2.231(2) ?
  Mg O 19_557 2.2310(19) ?
  Mg O 20_557 2.2310(19) ?
  Mg Ir . 2.7550(2) yes
  Mg Ir 4_556 2.7550(2) ?
  Mg Ca1 13_445 3.3621(7) ?
  Mg Ca1 15 3.3622(7) ?
  Mg Ca1 14_545 3.3622(7) ?
  Mg Ca1 31 3.4934(3) ?
  Ir O 19_557 2.0128(18) ?
  Ir O . 2.0128(18) yes
  Ir O 20_557 2.0128(18) ?
  Ir O 21_557 2.0128(18) ?
  Ir O 2 2.0128(18) ?
  Ir O 3 2.0128(18) ?
  Ir Mg 19_557 2.7550(2) ?
  Ir Ca2 19_557 2.7550(2) ?
  Ir Ca1 1_556 3.1103(3) ?
  Ir Ca1 19_556 3.1103(3) ?
  O Mg 19_557 2.2310(19) ?
  O Ca2 19_557 2.2310(19) ?
  O Ca1 25_556 2.3591(19) ?
  O Ca1 1_556 2.4967(19) ?
  O Ca1 20_556 2.5302(19) ?
  O Ca1 3_556 2.6888(19) ?
_cod_database_code 2012344