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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000428.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_1000428
_chemical_name_systematic          'Barium calcium indium oxide (0.86/2/6/12)'
_chemical_formula_structural       'Ba0.86 Ca2 In6 O12'
_chemical_formula_analytical       'Ba0.85 Ca2.15 In6 O12'
_chemical_formula_sum            'Ba0.86 Ca2 In6 O12'
_[local]_cod_chemical_formula_sum_orig 'Ba.86 Ca2 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 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-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+   4 e 0. 0. 0.160(12) 0.215(25)  0 d
  Ca1   Ca2+   2 c 0.3333 0.6667 0.25 1.  0 d
  In1   In3+   6 h 0.3472(1) -0.0044(2) 0.25 1.  0 d
  O1    O2-    6 h 0.1935(3) 0.3048(3) 0.25 1.  0 d
  O2    O2-    6 h 0.5316(3) 0.3985(2) 0.25 1.  0 d
_refine_ls_R_factor_all            0.024
_cod_database_code 1000428