data_85816-ICSD

_audit_creation_date               102-05-29
_audit_creation_method             'generated by RETRIEVE 2.0'

_database_code_ICSD                85816

_chemical_name_systematic          'Strontium praseodymium trioxide'
_chemical_formula_structural       'Sr (Pr O3)'
_chemical_formula_sum              'O3 Pr Sr'

_publ_section_title                
;
Crystal structures and magnetic properties of Ba(1-y) Sr(y) Pr O3 (0 < 
y < 1.0)
;
loop_
_publ_author_name                  
  'Itoh, M'
  'Hinatsu, Y'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    264
_journal_year                      1998
_journal_page_first                119
_journal_page_last                 124

_cell_length_a                     6.1168
_cell_length_b                     8.5487
_cell_length_c                     5.9857
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       313.0
_cell_formula_units_Z              4

_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz         
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Pr4+   4.000
  O2-   -2.000

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
  Sr1   Sr2+   4 c 0.044 0.25 -0.006 1.  0 d
  Pr1   Pr4+   4 b 0.5 0. 0. 1.  0 d
  O1    O2-    4 c 0.478 0.25 0.12 1.  0 d
  O2    O2-    8 d 0.322 0.048 0.685 1.  0 d

_refine_ls_R_factor_all            0.055