#------------------------------------------------------------------------------
#$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $
#$Revision: 120677 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101016.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_1101016
_chemical_formula_sum                  "O Pr0.33 Sr0.32"
_chemical_formula_weight               91.10
_cell_formula_units_Z                  12
_pd_phase_name                         SrPrO3_300K
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         'Pbnm'
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z
       2 -x+1/2,+y+1/2,+z
       3 +x+1/2,-y+1/2,+z+1/2
       4 -x,-y,+z+1/2
      -1 -x,-y,-z
      -2 +x+1/2,-y+1/2,-z
      -3 -x+1/2,+y+1/2,-z+1/2
      -4 +x,+y,-z+1/2
_cell_length_a                         5.97469(17)
_cell_length_b                         6.11883(17)
_cell_length_c                         8.53249(24)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           311.93158
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_ _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(
_cod_database_code 1101016
_journal_paper_doi 10.1021/cm050895k