#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001506.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
loop_
_publ_author_name
'Lucas, S'
'Caignaert, V'
'Hervieu, M'
'Michel, C'
'Raveau, B'
_publ_section_title
;
The layered cuprates Sr₂₋ₓLn₁₊ₓCu₂O6-d: a structure built up
from the two limit structures Sr₂LnCu₂O₆ and Sr₆Ln₃Cu₆O₁₇
(Ln=Pr,Y)
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              399
_journal_page_last               409
_journal_volume                  29
_journal_year                    1992
_chemical_formula_structural     'Sr2 Pr Cu2 O5.667'
_chemical_formula_sum            'Cu2 O5.667 Pr Sr2'
_chemical_name_systematic
;
Strontium praseodymium copper oxide (2/1/2/5.7)
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   3.7626(1)
_cell_length_b                   11.5157(4)
_cell_length_c                   20.1199(7)
_cell_volume                     871.8
_refine_ls_R_factor_all          0.05
_cod_database_code               1001506
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Sr2+ 2.000
Cu2+ 2.167
O2- -2.000
