#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002404.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_2002404
_chemical_name_systematic          'Barium dicalcium tecto-hexaindate'
_chemical_formula_structural       'Ba Ca2 (In6 O12)'
_chemical_formula_sum              'Ba Ca2 In6 O12'
_publ_section_title
;
Zwei neue Erdalkalimetall-Oxoindate: Ba Ca2 In6 O12 und Ba Sr2 In6 O12.
;
loop_
_publ_author_name
  'Lalla, A'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    563
_journal_year                      1988
_journal_page_first                11
_journal_page_last                 15
_cell_length_a                     9.880(3)
_cell_length_b                     9.880(3)
_cell_length_c                     3.211(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       271.4
_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. 0.143(3) 0.25  0 d
  Ca1   Ca2+   2 c 0.33333 0.66667 0.25 1.  0 d
  In1   In3+   6 h 0.3469(1) 0.9968 0.25 1.  0 d
  O1    O2-    6 h 0.1958(8) 0.3051(10) 0.25 1.  0 d
  O2    O2-    6 h 0.5327(6) 0.3988(6) 0.25 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0141(4) 0.0071(2) 0. 0.0141(4) 0. 0.0887(86)
  Ca1   0.0015(2) 0.0008(1) 0. 0.0015(2) 0. 0.0007(4)
  In1   0.0042(2) 0.0016(1) 0. 0.0041(1) 0. 0.0052(2)
  O1    0.011(2) 0.015(2) 0. 0.028(3) 0. 0.007(2)
  O2    0.007(1) 0.003(1) 0. 0.007(1) 0. 0.011(2)
_refine_ls_R_factor_all            0.077