#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006058.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_1006058
_chemical_name_systematic          'Praseodymium nickel oxide'
_chemical_formula_structural       'Pr2 Ni O4'
_chemical_formula_sum              'Ni O4 Pr2'
_publ_section_title                'Metamagnetism in single-crystal Pr2NiO4'
loop_
_publ_author_name
  'Fernandez-Diaz, M T'
  'Martinez, J L'
  'Rodriguez-Carvajal, J'
  'Beille, J'
  'Martinez, B'
  'Obradors, X'
  'Odier, P'
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_coden_ASTM                PRBMDO
_journal_volume                    47
_journal_year                      1993
_journal_page_first                5834
_journal_page_last                 5840
_cell_length_a                     5.49(1)
_cell_length_b                     5.49(1)
_cell_length_c                     12.17(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       366.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 42/n c m Z'
_symmetry_Int_Tables_number        138
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,1/2+z'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2-y,z'
  'y,x,z'
  'y,1/2-x,1/2+z'
  '1/2-y,x,1/2+z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  '1/2+x,-y,1/2-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-y,-x,-z'
  '-y,1/2+x,1/2-z'
  '1/2+y,-x,1/2-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pr3+   3.000
  Ni2+   2.000
  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
  Pr1   Pr3+   8 i -0.0129(2) -0.0129(2) 0.3634(1) 1.  0 d
  Ni1   Ni2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    4 e 0.25 0.25 -0.0281(1) 1.  0 d
  O2    O2-    4 a 0.75 0.25 0. 1.  0 d
  O3    O2-    8 i 0.0497(2) 0.0497(2) 0.17835(9) 1.  0 d
_refine_ls_R_factor_all            0.036