#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006057.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_1006057
_chemical_name_systematic          'Dilutetium barium copper oxide'
_chemical_formula_structural       'Lu2 Ba Cu O5'
_chemical_formula_sum              'Ba Cu Lu2 O5'
_publ_section_title
;
Structural characterization of R~2~BaCuO~5~
(R=Y,Lu,Yb,Tm,Er,Ho,Dy,Gd,Eu and Sm) oxides by X-ray and neutron
diffraction
;
loop_
_publ_author_name
  'Salinas-Sanchez, A'
  'Garcia-Munoz, J L'
  'Rodriguez-Carvajal, J'
  'Saez-Puche, R'
  'Martinez, J L'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    100
_journal_year                      1992
_journal_page_first                201
_journal_page_last                 211
_cell_length_a                     12.0342(2)
_cell_length_b                     5.6003(1)
_cell_length_c                     7.0395(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       474.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Lu3+   3.000
  Cu2+   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
  Ba1   Ba2+   4 c 0.9039(3) 0.25 0.9306(4) 1.  0 d
  Lu1   Lu3+   4 c 0.2887(2) 0.25 0.1183(3) 1.  0 d
  Lu2   Lu3+   4 c 0.0736(2) 0.25 0.3967(3) 1.  0 d
  Cu1   Cu2+   4 c 0.6594(2) 0.25 0.7130(3) 1.  0 d
  O1    O2-    8 d 0.4332(1) -0.0056(4) 0.1638(2) 1.  0 d
  O2    O2-    8 d 0.2274(1) 0.5015(4) 0.3595(3) 1.  0 d
  O3    O2-    4 c 0.1011(2) 0.25 0.0850(4) 1.  0 d
_refine_ls_R_factor_all            0.041