#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006110.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_1006110
_chemical_name_systematic          'Lanthanum barium calcium copper oxide'
_chemical_formula_structural       '(La1.85 Ba0.15) Ca Cu2 O6'
_chemical_formula_sum            'Ba0.15 Ca Cu2 La1.85 O6'
_[local]_cod_chemical_formula_sum_orig 'Ba.15 Ca Cu2 La1.85 O6'
_publ_section_title
;
Crystal structure of La1.85 Ba0.15 Ca Cu2 O6+y determined by neutron
powder diffraction
;
loop_
_publ_author_name
  'Navarro, J M'
  'Fuertes, A'
  'Gomez-Romero, P'
  'Rodriguez-Carjaval, J'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    81
_journal_year                      1992
_journal_page_first                677
_journal_page_last                 681
_cell_length_a                     3.83304(6)
_cell_length_b                     3.83304(6)
_cell_length_c                     19.5327(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       287.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  La3+   3.000
  Ba2+   2.000
  Cu2+   2.110
  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+   2 a 0. 0. 0. 0.76(5)  0 d
  La1   La3+   2 a 0. 0. 0. 0.24(5)  0 d
  La2   La3+   4 e 0. 0. 0.1759(1) 0.81(1)  0 d
  Ca2   Ca2+   4 e 0. 0. 0.1759(1) 0.115(1)  0 d
  Ba1   Ba2+   4 e 0. 0. 0.1759(1) 0.075  0 d
  Cu1   Cu2+   4 e 0. 0. 0.5852(1) 1.  0 d
  O1    O2-    8 g 0. 0.5 0.0820(1) 1.  0 d
  O2    O2-    4 e 0. 0. 0.7031(2) 1.  0 d
  O3    O2-    2 b 0. 0. 0.5 0.04  0 d
_refine_ls_R_factor_all            0.0669