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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001376.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_1001376
_chemical_name_systematic
;
Lanthanum barium copper oxide (1.5/1.5/3/7.02)
;
_chemical_formula_structural       'La1.5 Ba1.5 Cu3 O7.02'
_chemical_formula_sum              'Ba1.5 Cu3 La1.5 O7.02'
_publ_section_title
;
La~3~ Ba~3~ Cu~6~ O~14+x~: A Single Phase Or A Mixture?
;
loop_
_publ_author_name
  'Domenges, B'
  'Hervieu, M'
  'Michel, C'
  'Maignan, A'
  'Raveau, B'
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_coden_ASTM                PSSABA
_journal_volume                    107
_journal_year                      1988
_journal_page_first                73
_journal_page_last                 84
_cell_length_a                     3.9098(1)
_cell_length_b                     3.9098(1)
_cell_length_c                     11.7058(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       178.9
_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
  La3+   3.000
  Ba2+   2.000
  Cu2+   2.180
  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
  La1   La3+   1 d 0.5 0.5 0.5 1.  0 d
  La2   La3+   2 h 0.5 0.5 0.1816(3) 0.25  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.1816(3) 0.75  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 g 0. 0. 0.3452(2) 1.  0 d
  O1    O2-    2 g 0. 0. 0.1577(4) 0.94(1)  0 d
  O2    O2-    4 i 0. 0.5 0.3638(2) 1.  0 d
  O3    O2-    2 f 0. 0.5 0. 0.57(1)  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  La1   0.15(10) 0. 0. 0.15(10) 0. 1.11(18)
  La2   0.76(12) 0. 0. 0.76(12) 0. 2.36(24)
  Ba1   0.76(12) 0. 0. 0.76(12) 0. 2.36(24)
  Cu1   2.85(17) 0. 0. 2.85(17) 0. 0.26(26)
  Cu2   0.38(8) 0. 0. 0.38(8) 0. 0.28(16)
  O1    3.45(17) 0. 0. 3.45(17) 0. .0(2)
  O2    0.64(11) 0. 0. 0.65(11) 0. 1.26(9)
  O3    11.56(83) 0. 0. 3.71(44) 0. 1.30(36)
_refine_ls_R_factor_all            0.024
_cod_database_code 1001376