#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008554.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_1008554
_chemical_name_systematic
;
Calcium barium lanthanum copper aluminium oxide (0.5/1.5/1/2.4/0.6/6.7)
;
_chemical_formula_structural       '(Ca0.53 Ba1.47 La) Cu2.42 Al0.58 O6.68'
_chemical_formula_sum            'Al0.58 Ba1.47 Ca0.53 Cu2.42 La O6.68'
_[local]_cod_chemical_formula_sum_orig 'Al.58 Ba1.47 Ca.53 Cu2.42 La O6.68'
_publ_section_title
;
(CaBaLa)~3~(Cu~3-y~M~y~)O~7-x~ (M=Al, Pt) single crystals
;
loop_
_publ_author_name
  'Amador, U'
  'Senaris, M A'
  'Moran, E'
  'Alario-Franco, M A'
  'Vegas, A'
  'Martinez-Ripoll, M'
  'Ibanez, J'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    28
_journal_year                      1991
_journal_page_first                611
_journal_page_last                 624
_cell_length_a                     3.8970(2)
_cell_length_b                     3.8970(2)
_cell_length_c                     11.573(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       175.8
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   1.906
  Al3+   3.000
  Ca2+   2.000
  La3+   3.000
  Ba2+   2.000
  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
  Cu1   Cu2+   1 a 0. 0. 0. 0.42  0 d
  Al1   Al3+   1 a 0. 0. 0. 0.58  0 d
  Cu2   Cu2+   2 g 0. 0. 0.353 1.  0 d
  Ca1   Ca2+   1 d 0.5 0.5 0.5 0.53  0 d
  La1   La3+   1 d 0.5 0.5 0.5 0.47  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.191 0.735  0 d
  La2   La3+   2 h 0.5 0.5 0.191 0.265  0 d
  O1    O2-    2 g 0. 0. 0.154 0.99  0 d
  O2    O2-    4 i 0. 0.5 0.362 1.  0 d
  O3    O2-    2 f 0. 0.5 0. 0.348  0 d
_refine_ls_R_factor_all            0.055
_cod_database_code 1008554