#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000429.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_1000429
_chemical_name_systematic
;
Barium calcium indium oxide (0.83/2.10/6/12)
;
_chemical_formula_structural       'Ba0.83 Ca2.10 In6 O12'
_chemical_formula_analytical       'Ba0.85 Ca2.15 In6 O12'
_chemical_formula_sum            'Ba0.83 Ca2.1 In6 O12'
_[local]_cod_chemical_formula_sum_orig 'Ba.83 Ca2.1 In6 O12'
_publ_section_title
;
Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12
;
loop_
_publ_author_name
  'Baldinozzi, G'
  'Goutenoire, F'
  'Hervieu, M'
  'Suard, E'
  'Grebille, D'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    52
_journal_year                      1996
_journal_page_first                780
_journal_page_last                 789
_cell_length_a                     9.8880(1)
_cell_length_b                     9.8880(1)
_cell_length_c                     3.2170(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       272.4
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 3'
_symmetry_Int_Tables_number        143
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ca2+   2.000
  In3+   3.000
  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
  Ba1   Ba2+   1 a 0. 0. 0.705(4) 0.35(3)  0 d
  Ba2   Ba2+   1 a 0. 0. 0.222(7) 0.17(2)  0 d
  Ba3   Ba2+   1 a 0. 0. -0.064(5) 0.31(2)  0 d
  Ca1   Ca2+   1 a 0. 0. -0.064(5) 0.10(2)  0 d
  Ca2   Ca2+   1 b 0.3333 0.6667 0.267(5) 1.  0 d
  Ca3   Ca2+   1 c 0.6667 0.3333 0.745(7) 1.  0 d
  In1   In3+   3 d 0.3492(4) -0.0005(4) 0.25 1.  0 d
  In2   In3+   3 d 0.6545(4) 0.0068(4) 0.747(2) 1.  0 d
  O1    O2-    3 d 0.1910(5) 0.3040(4) 0.250(5) 1.  0 d
  O2    O2-    3 d 0.8052(6) 0.6976(6) 0.759(4) 1.  0 d
  O3    O2-    3 d 0.5293(6) 0.3970(6) 0.248(5) 1.  0 d
  O4    O2-    3 d 0.4669(6) 0.6003(7) 0.754(5) 1.  0 d
_refine_ls_R_factor_all            0.02
_cod_database_code 1000429