#------------------------------------------------------------------------------
#$Date: 2014-07-11 19:04:56 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/23/2002387.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_2002387
_chemical_name_systematic          'Barium dicalcium hexayttrium oxide'
_chemical_formula_structural       'Ba Ca2 Y6 O12'
_chemical_formula_sum              'Ba Ca2 O12 Y6'
_publ_section_title
;
Neue metastabile Oxolanthanoide: Ba Ca2 Y6 O12 und Ca0.33 Mg Y2.67
O5.33 (=Ca Mg3 Y8 O16)
;
loop_
_publ_author_name
  'Schroeder, F'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    116
_journal_year                      1986
_journal_page_first                211
_journal_page_last                 218
_cell_length_a                     10.2213(7)
_cell_length_b                     10.2213(7)
_cell_length_c                     3.3614(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       304.1
_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
  Y3+    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+   2 b 0. 0. 0. 0.25  0 d
  Ba2   Ba2+   2 a 0. 0. 0.25 0.25  0 d
  Ca1   Ca2+   2 c 0.3333 0.6667 0.25 1.  0 d
  Y1    Y3+    6 h 0.3470(3) 0.9993(3) 0.25 1.  0 d
  O1    O2-    6 h 0.187(4) 0.297(4) 0.25 1.  0 d
  O2    O2-    6 h 0.528(3) 0.395(3) 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   0.0043(35) 0. 0.0022(17) 0.0043(35) 0. 1.995(89)
  Ba2   0.0842(198) 0. 0.0421(99) 0.0842(198) 0. 1.233(89)
  Ca1   0.0181(28) 0. 0.0090(14) 0.0181(28) 0. 0.0001(36)
_refine_ls_R_factor_all            0.092
_cod_database_code 2002387
_journal_paper_doi 10.1016/0022-5088(86)90230-4