#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/12/1531251.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_1531251
loop_
_publ_author_name
'Davis, M.J.'
'zur Loye, H.C.'
'Smith, M.D.'
'Stitzer, K.E.'
_publ_section_title
;
 High temperature flux growth, structural characterization and magnetic
 properties of Ca3.15 Li0.85 Ir O6, Sr3 Li Ir O6, Ca3 Li Ru O6 and Sr3 Li
 Ru O6
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              95
_journal_page_last               100
_journal_volume                  351
_journal_year                    2003
_chemical_formula_sum            'Ca3.15 Ir Li0.85 O6'
_chemical_name_systematic        'Ca3.15 Li0.85 (Ir O6)'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.2686
_cell_length_b                   9.2686
_cell_length_c                   10.8755
_cell_volume                     809.111
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Davis_JALCEU_2003_1357.cif
_cod_data_source_block           Ca3.15Ir1Li0.85O6
_cod_original_cell_volume        809.1111
_cod_original_formula_sum        'Ca3.15 Ir1 Li0.85 O6'
_cod_database_code               1531251
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,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+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-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+2/3,x-y+1/3,z-1/6
-x+y+2/3,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+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-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+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 Ca+2 0.35708 0 0.25 1 0.0
Li1 Li+1 0 0 0.25 0.85 0.0
Ir1 Ir+4 0 0 0 1 0.0
O1 O-2 0.1857 0.0284 0.10555 1 0.0
Ca2 Ca+2 0 0 0.25 0.15 0.0
