#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000618.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_4000618
_journal_name_full               'Chemistry of Materials'
_journal_year                    2005
_chemical_formula_sum            'O3 Pr Sr0.96'
_chemical_formula_weight         273.28
_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            4
_cell_length_a                   5.98800(17)
_cell_length_b                   6.12136(17)
_cell_length_c                   8.54858(24)
_cell_volume                     313.34595
_pd_phase_name                   srpro3_80K
_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               4000618
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 0.0101(6) -0.0027(6) 0.0 0.0097(5) 0.0 0.0122(
PR2 0.0056(9) -0.0015(8) 0.0019(9) 0.0090(8) 0.0002(5) 0.0051(
O1 0.0170(7) -0.0019(6) 0.0 0.0149(7) 0.0 0.0067(
O2 0.0142(5) -0.0060(5) 0.0042(5) 0.0132(5) -0.0050(5) 0.0199(
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 -0.01026(25) 0.04351(18) 0.25 0.963 Uani 0.01067 4
PR PR2 0.0 0.5 0.0 1.0 Uani 0.0066 4
O O1 0.10286(28) 0.45820(26) 0.25 1.0 Uani 0.01288 4
O O2 0.70072(19) 0.29857(20) 0.05466(15) 1.0 Uani 0.01578 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 4.1966(21) . 2_445 n
SR1 SR1 4.1966(21) . 2_455 n
SR1 SR1 4.3684(22) . 2_545 n
SR1 SR1 4.3684(22) . 2_555 n
SR1 SR1 4.30911(31) . 4_554 n
SR1 SR1 4.30911(31) . 4_555 n
SR1 PR2 3.9548(10) . 1_545 n
SR1 PR2 3.5184(9) . 1_555 n
SR1 PR2 3.6385(12) . 2_445 n
SR1 PR2 3.7382(12) . 2_545 n
SR1 PR2 3.6385(12) . 3_455 n
SR1 PR2 3.7382(12) . 3_555 n
SR1 PR2 3.9548(10) . 4_555 n
SR1 PR2 3.5184(9) . 4_565 n
SR1 O1 2.6273(19) . 1_555 n
SR1 O1 2.4948(22) . 2_545 n
SR1 O2 2.8673(18) . 1_455 n
SR1 O2 2.5175(15) . 2_545 n
SR1 O2 3.0518(16) . 3_455 n
SR1 O2 3.0518(16) . -2_565 n
SR1 O2 2.5175(15) . -3_656 n
SR1 O2 2.8673(18) . -4_456 n
PR2 SR1 3.5184(9) . 1_555 n
PR2 SR1 3.9548(10) . 1_565 n
PR2 SR1 3.6385(12) . 2_455 n
PR2 SR1 3.7382(12) . 2_555 n
PR2 SR1 3.7382(12) . 3_454 n
PR2 SR1 3.6385(12) . 3_554 n
PR2 SR1 3.9548(10) . 4_554 n
PR2 SR1 3.5184(9) . 4_564 n
PR2 O1 2.2388(5) . 1_555 n
PR2 O1 2.2388(5) . 4_564 n
PR2 O2 2.2249(10) . 1_455 n
PR2 O2 2.2368(11) . 2_555 n
PR2 O2 2.2249(10) . -1_665 n
PR2 O2 2.2368(11) . -2_565 n
O1 SR1 2.6273(19) . 1_555 n
O1 SR1 2.4948(22) . 2_555 n
O1 PR2 2.2388(5) . 1_555 n
O1 PR2 2.2388(5) . 4_565 n
O2 SR1 2.8673(18) . 1_655 n
O2 SR1 2.5175(15) . 2_555 n
O2 SR1 3.0518(16) . 3_554 n
O2 PR2 2.2249(10) . 1_655 n
O2 PR2 2.2368(11) . 2_545 n