data_1008788
_chemical_name_systematic
;
Neodymium tricopper trititanium iron(III) oxide
;
_chemical_name_mineral             'Perovskite group'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Nd Cu3 (Ti3 Fe) O12'
_chemical_formula_sum              'Cu3 Fe Nd O12 Ti3'
_publ_section_title
;
Synthesis, crystal structure, and Moessbauer study of a series of
perovskite-like compounds (A Cu3) (M, Fe)4 O12
;
loop_
_publ_author_name
  'Meyer, G'
  'Gros, Y'
  'Bochu, B'
  'Collomb, A'
  'Chenavas, J'
  'Joubert, J C'
  'Marezio, M'
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_coden_ASTM                PSSABA
_journal_volume                    48
_journal_year                      1978
_journal_page_first                581
_journal_page_last                 586
_cell_length_a                     7.436
_cell_length_b                     7.436
_cell_length_c                     7.436
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       411.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m -3'
_symmetry_Int_Tables_number        204
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  'y,z,x'
  '-y,-z,x'
  'y,-z,-x'
  '-y,z,-x'
  'z,x,y'
  '-z,x,-y'
  '-z,-x,y'
  'z,-x,-y'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  '-y,-z,-x'
  'y,z,-x'
  '-y,z,x'
  'y,-z,x'
  '-z,-x,-y'
  'z,-x,y'
  'z,x,-y'
  '-z,x,y'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2-y,1/2-z,1/2+x'
  '1/2+y,1/2-z,1/2-x'
  '1/2-y,1/2+z,1/2-x'
  '1/2+z,1/2+x,1/2+y'
  '1/2-z,1/2+x,1/2-y'
  '1/2-z,1/2-x,1/2+y'
  '1/2+z,1/2-x,1/2-y'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-y,1/2-z,1/2-x'
  '1/2+y,1/2+z,1/2-x'
  '1/2-y,1/2+z,1/2+x'
  '1/2+y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2-y'
  '1/2+z,1/2-x,1/2+y'
  '1/2+z,1/2+x,1/2-y'
  '1/2-z,1/2+x,1/2+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Cu2+   2.000
  Ti4+   4.000
  Fe3+   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+   2 a 0. 0. 0. 1.  0 d
  Cu1   Cu2+   6 b 0. 0.5 0.5 1.  0 d
  Ti1   Ti4+   8 c 0.25 0.25 0.25 0.75  0 d
  Fe1   Fe3+   8 c 0.25 0.25 0.25 0.25  0 d
  O1    O2-   24 g 0.3017(5) 0.1778(4) 0. 1.  0 d
_refine_ls_R_factor_all            0.07