data_1000317
_chemical_name_systematic          'Neodymium nickel(III) oxide'
_chemical_formula_structural       'Nd (Ni O3)'
_chemical_formula_sum              'Nd Ni O3'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm):
Electronically induced structural changes across the metal-insulator
transition
;
loop_
_publ_author_name
  'Garcia-Munoz, J L'
  'Rodriguez-Carvajal'
  'Lacorre, P'
  'Torrance, J B'
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_coden_ASTM                PRBMDO
_journal_volume                    46
_journal_year                      1992
_journal_page_first                4414
_journal_page_last                 4425
_journal_issue                     8
_cell_length_a                     5.3879(4)
_cell_length_b                     5.3797(3)
_cell_length_c                     7.6058(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       220.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_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,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Ni3+   3.000
  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
  Nd1   Nd3+   4 c 0.9972(13) 0.0360(5) 0.25 1.  0 d
  Ni1   Ni3+   4 b 0.5 0. 0. 1.  0 d
  O1    O2-    4 c 0.0710(14) 0.4903(9) 0.25 1.  0 d
  O2    O2-    8 d 0.7120(9) 0.285(1) 0.0366(6) 1.  0 d
_refine_ls_R_factor_all            0.068