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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015729.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015729
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)
 _cod_database_code 1001506
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              399
_journal_page_last               409
_journal_volume                  29
_journal_year                    1992
_chemical_formula_sum            'Cu6 O17 Pr3 Sr6'
_space_group_IT_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_length_a                   3.7626
_cell_length_b                   11.5157
_cell_length_c                   20.1199
_cell_formula_units_Z            2
_cell_volume                     871.775
_database_code_amcsd             0012554
_exptl_crystal_density_diffrn    6.102
_cod_duplicate_entry             1001506
_cod_original_formula_sum        'Pr3 Sr6 Cu6 O17'
_cod_database_code               9015729
_amcsd_formula_title             'Cu2 O5.667 Pr Sr2'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr1 0.00000 0.00000 0.00000 1.00000
Sr1 0.00000 0.30050 0.00000 0.27000
Pr2 0.00000 0.30050 0.00000 0.73000
Sr2 0.00000 0.00000 0.19680 0.73000
Pr3 0.00000 0.00000 0.19680 0.27000
Sr3 0.00000 0.32290 0.17720 1.00000
Cu1 0.00000 0.00000 0.58810 1.00000
Cu2 0.00000 0.35170 0.60070 1.00000
O1 0.00000 0.16140 0.41520 1.00000
O2 0.00000 0.13610 0.09760 1.00000
O3 0.00000 0.00000 0.68490 1.00000
O4 0.00000 0.34820 0.70120 1.00000
O5 0.00000 0.36680 0.50000 1.00000
O6 0.29500 0.00000 0.50000 0.50000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012554
