#------------------------------------------------------------------------------
#$Date: 2014-07-23 12:49:31 +0300 (Wed, 23 Jul 2014) $
#$Revision: 120677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/06/4000617.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_4000617
_journal_name_full               'Chemistry of Materials'
_journal_year                    2005
_chemical_formula_sum            'O Pr0.33 Sr0.32'
_chemical_formula_weight         91.10
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   5.97469(17)
_cell_length_b                   6.11883(17)
_cell_length_c                   8.53249(24)
_cell_volume                     311.93158
_pd_phase_name                   SrPrO3_300K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (45 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000617
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
SR1 0.0056(7) -0.0018(6) 0.0 0.0063(6) 0.0 0.0049(
PR2 0.0025(10) -0.0026(8) 0.0004(9) 0.0054(10) -0.0010(5) 0.0016(
O1 0.0113(7) -0.0009(6) 0.0 0.0082(6) 0.0 0.0008(
O2 0.0110(5) -0.0029(5) 0.0021(5) 0.0070(5) -0.0019(4) 0.0104(
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
SR SR1 -0.01122(25) 0.04620(19) 0.25 0.963(6) Uani 0.0056 4
PR PR2 0.0 0.5 0.0 1.000(7) Uani 0.00318 4
O O1 0.10509(28) 0.45684(26) 0.25 1.0 Uani 0.00677 4
O O2 0.70067(18) 0.29863(20) 0.05634(14) 1.0 Uani 0.00946 8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
SR1 SR1 4.1834(20) . 2_445 n
SR1 SR1 4.1834(20) . 2_455 n
SR1 SR1 4.3707(21) . 2_545 n
SR1 SR1 4.3707(21) . 2_555 n
SR1 SR1 4.30563(34) . 4_554 n
SR1 SR1 4.30563(34) . 4_555 n
SR1 PR2 3.9654(10) . 1_545 n
SR1 PR2 3.5021(9) . 1_555 n
SR1 PR2 3.6274(12) . 2_445 n
SR1 PR2 3.7362(12) . 2_545 n
SR1 PR2 3.6274(12) . 3_455 n
SR1 PR2 3.7362(12) . 3_555 n
SR1 PR2 3.9654(10) . 4_555 n
SR1 PR2 3.5021(9) . 4_565 n
SR1 O1 2.6070(18) . 1_555 n
SR1 O1 2.4873(22) . 2_545 n
SR1 O2 2.8424(17) . 1_455 n
SR1 O2 2.5112(16) . 2_545 n
SR1 O2 3.0555(15) . 3_455 n
SR1 O2 3.0555(15) . -2_565 n
SR1 O2 2.5112(16) . -3_656 n
SR1 O2 2.8424(17) . -4_456 n
PR2 SR1 3.5021(9) . 1_555 n
PR2 SR1 3.9654(10) . 1_565 n
PR2 SR1 3.6274(12) . 2_455 n
PR2 SR1 3.7362(12) . 2_555 n
PR2 SR1 3.7362(12) . 3_454 n
PR2 SR1 3.6274(12) . 3_554 n
PR2 SR1 3.9654(10) . 4_554 n
PR2 SR1 3.5021(9) . 4_564 n
PR2 O1 2.2392(5) . 1_555 n
PR2 O1 2.2392(5) . 4_564 n
PR2 O2 2.2243(10) . 1_455 n
PR2 O2 2.2377(11) . 2_555 n
PR2 O2 2.2243(10) . -1_665 n
PR2 O2 2.2377(11) . -2_565 n
O1 SR1 2.6070(18) . 1_555 n
O1 SR1 2.4873(22) . 2_555 n
O1 PR2 2.2392(5) . 1_555 n
O1 PR2 2.2392(5) . 4_565 n
O2 SR1 2.8424(17) . 1_655 n
O2 SR1 2.5112(16) . 2_555 n
O2 SR1 3.0555(15) . 3_554 n
O2 PR2 2.2243(10) . 1_655 n
O2 PR2 2.2377(11) . 2_545 n
_journal_paper_doi 10.1021/cm050895k