#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1006001.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_1006001
_chemical_name_systematic          'Dibarium praseodymium(IV) tricopper oxide'
_chemical_formula_structural       'Ba2 Pr Cu3 O7'
_chemical_formula_sum              'Ba2 Cu3 O7 Pr'
_publ_section_title
;
Ba~2~ (Pr^4+^)~.3~ (Pr^3+^)~.7~ (Cu^3+^)~.7~ (Cu^2+^)~2.3~ O~7~:
Crystal growth, structure and magnetic properties.
;
loop_
_publ_author_name
  'Moran, E'
  'Amador, U'
  'Barahona, M'
  'Alario-Franco, M A'
  'Vegas, A'
  'Rodriguez-Carvajal, J'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    153
_journal_year                      1988
_journal_page_first                423
_journal_page_last                 424
_cell_length_a                     3.8918(2)
_cell_length_b                     3.8918(2)
_cell_length_c                     11.6484(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       176.4
_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
  Ba2+   2.000
  Pr4+   4.000
  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+   2 h 0.5 0.5 0.1849 1.  0 d
  Pr1   Pr4+   1 d 0.5 0.5 0.5 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 g 0. 0. 0.3501 1.  0 d
  O1    O2-    2 g 0. 0. 0.156 1.  0 d
  O2    O2-    4 i 0. 0.5 0.3676 1.  0 d
  O3    O2-    2 f 0. 0.5 0. 0.5  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   0.0105 0. 0. 0.0105 0. 0.0232
  Pr1   0.0042 0. 0. 0.0042 0. 0.0088
  Cu1   0.0408 0. 0. 0.0408 0. 0.0038
  Cu2   0.0018 0. 0. 0.0018 0. 0.0088
  O1    0.1258 0. 0. 0.1258 0. 0.0102
  O2    0.0064 0. 0. 0.0049 0. 0.0155
  O3    0.2514 0. 0. 0.2514 0. 0.0076
_refine_ls_R_factor_all            0.0424
_cod_database_code 1006001