#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002267.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_2002267
_chemical_name_systematic          'Tricalcium diindium oxide'
_chemical_formula_structural       'Ca3 In2 O6'
_chemical_formula_sum              'Ca3 In2 O6'
_publ_section_title                'Ein neues calcium indat: Ca3 In2 O6'
loop_
_publ_author_name
  'Schenck, R von'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    398
_journal_year                      1973
_journal_page_first                15
_journal_page_last                 23
_cell_length_a                     10.908
_cell_length_b                     16.45
_cell_length_c                     3.228
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       579.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b a m'
_symmetry_Int_Tables_number        55
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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
  Ca1   Ca2+   4 h 0.3856 0.1486 0.5 1.  0 d
  Ca2   Ca2+   4 g 0.4037 0.3567 0. 0.5  0 d
  Ca3   Ca2+   4 h 0.1354 0.044 0.5 0.5  0 d
  Ca4   Ca2+   4 h 0.1549 0.2716 0.5 0.5  0 d
  Ca5   Ca2+   4 g 0.1315 0.4548 0. 0.5  0 d
  In1   In3+   4 g 0.4037 0.3567 0. 0.5  0 d
  In2   In3+   4 h 0.1354 0.044 0.5 0.5  0 d
  In3   In3+   4 h 0.1549 0.2716 0.5 0.5  0 d
  In4   In3+   4 g 0.1315 0.4548 0. 0.5  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  O2    O2-    2 d 0. 0.5 0.5 1.  0 d
  O3    O2-    4 h 0.032 0.165 0.5 1.  0 d
  O4    O2-    4 g 0.048 0.336 0. 1.  0 d
  O5    O2-    4 g 0.271 0.071 0. 1.  0 d
  O6    O2-    4 g 0.293 0.245 0. 1.  0 d
  O7    O2-    4 h 0.273 0.41 0.5 1.  0 d
_refine_ls_R_factor_all            0.1
_cod_database_code 2002267