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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008831.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_1008831
_chemical_name_systematic          'Neodymium rhenium oxide (4/2/11)'
_chemical_formula_structural       'Nd4 Re2 O11'
_chemical_formula_sum              'Nd4 O11 Re2'
_publ_section_title                'On the crystal structure of Nd4 Re2 O11'
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_[local]_cod_cif_authors_sg_H-M  'P 42/n Z'
loop_
_publ_author_name
  'Wilhelmi, K A'
  'Lagervall, E'
  'Muller, O'
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_coden_ASTM                ACSAA4
_journal_volume                    24
_journal_year                      1970
_journal_page_first                3406
_journal_page_last                 3408
_cell_length_a                     12.676(2)
_cell_length_b                     12.676(2)
_cell_length_c                     5.601(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       900.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        8.14
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,z'
  '-y,1/2+x,1/2+z'
  '1/2+y,-x,1/2+z'
  '-x,-y,-z'
  '1/2+x,1/2+y,-z'
  'y,1/2-x,1/2-z'
  '1/2-y,x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Re5+   5.000
  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+   8 g 0.1840(1) 0.1182(1) 0.9979(2) 1.  0 d
  Nd2   Nd3+   8 g 0.1107(1) 0.8064(1) 0.1030(2) 1.  0 d
  Re1   Re5+   8 g 0.0247(1) 0.9130(1) 0.5707(1) 1.  0 d
  O1    O2-    8 g 0.0301(10) 0.1938(9) 0.2009(21) 1.  0 d
  O2    O2-    8 g 0.0013(9) 0.4086(9) 0.1937(22) 1.  0 d
  O3    O2-    8 g 0.0415(10) 0.6291(9) 0.2905(22) 1.  0 d
  O4    O2-    8 g 0.1484(10) 0.8032(11) 0.4943(26) 1.  0 d
  O5    O2-    8 g 0.4559(10) 0.340(1) 0.6868(24) 1.  0 d
  O6    O2-    2 a 0.25 0.25 0.25 1.  0 d
  O7    O2-    2 b 0.25 0.25 0.75 1.  0 d
_refine_ls_R_factor_all            0.026
_cod_database_code 1008831
_journal_paper_doi 10.3891/acta.chem.scand.24-3406