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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001506.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_1001506
_chemical_name_systematic
;
Strontium praseodymium copper oxide (2/1/2/5.7)
;
_chemical_formula_structural       'Sr2 Pr Cu2 O5.667'
_chemical_formula_sum              'Cu2 O5.667 Pr Sr2'
_publ_section_title
;
The layered cuprates Sr~2-x~Ln~1+x~Cu~2~O~6-d~: a structure built up
from the two limit structures Sr~2~LnCu~2~O~6~ and Sr~6~Ln~3~Cu~6~O~17~
(Ln=Pr,Y)
;
loop_
_publ_author_name
  'Lucas, S'
  'Caignaert, V'
  'Hervieu, M'
  'Michel, C'
  'Raveau, B'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    29
_journal_year                      1992
_journal_page_first                399
_journal_page_last                 409
_cell_length_a                     3.7626(1)
_cell_length_b                     11.5157(4)
_cell_length_c                     20.1199(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       871.8
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-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-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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pr3+   3.000
  Sr2+   2.000
  Cu2+   2.167
  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
  Pr1   Pr3+   2 a 0. 0. 0. 1.  0 d
  Sr1   Sr2+   4 g 0. 0.3005(5) 0. 0.27(4)  0 d
  Pr2   Pr3+   4 g 0. 0.3005(5) 0. 0.73(4)  0 d
  Sr2   Sr2+   4 i 0. 0. 0.1968(3) 0.73(4)  0 d
  Pr3   Pr3+   4 i 0. 0. 0.1968(3) 0.27(4)  0 d
  Sr3   Sr2+   8 l 0. 0.3229(3) 0.1772(2) 1.  0 d
  Cu1   Cu2+   4 i 0. 0. 0.5881(3) 1.  0 d
  Cu2   Cu2+   8 l 0. 0.3517(3) 0.6007(2) 1.  0 d
  O1    O2-    8 l 0. 0.1614(4) 0.4152(2) 1.  0 d
  O2    O2-    8 l 0. 0.1361(3) 0.0976(2) 1.  0 d
  O3    O2-    4 i 0. 0. 0.6849(3) 1.  0 d
  O4    O2-    8 l 0. 0.3482(4) 0.7012(2) 1.  0 d
  O5    O2-    4 h 0. 0.3668(5) 0.5 1.  0 d
  O6    O2-    4 f 0.295(4) 0. 0.5 0.5  0 d
_refine_ls_R_factor_all            0.05
_cod_database_code 1001506