#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001474.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_1001474
_chemical_name_systematic          'Dicalcium neodymium ruthenate(V)'
_chemical_formula_structural       'Ca2 Nd (Ru O6)'
_chemical_formula_sum              'Ca2 Nd O6 Ru'
_publ_section_title
;
The crystal and magnetic structures of Ca~2~NdRuO~6~,Ca~2~HoRuO~6~ and
Sr~2~ErRuO~6~
;
loop_
_publ_author_name
  'Battle, P D'
  'Jones, C W'
  'Studer, F'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    90
_journal_year                      1991
_journal_page_first                302
_journal_page_last                 312
_cell_length_a                     5.5564(1)
_cell_length_b                     5.8296(1)
_cell_length_c                     8.0085(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90.07(1)
_cell_angle_gamma                  90
_cell_volume                       259.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Nd3+   3.000
  Ru5+   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
  Ca1   Ca2+   4 e 0.5145(3) 0.5590(2) 0.2545(4) 0.5  0 d
  Nd1   Nd3+   4 e 0.5145(3) 0.5590(2) 0.2545(4) 0.5  0 d
  Ca2   Ca2+   2 c 0. 0.5 0. 1.  0 d
  Ru1   Ru5+   2 d 0.5 0. 0. 1.  0 d
  O1    O2-    4 e 0.2131(4) 0.1762(4) -0.0514(4) 1.  0 d
  O2    O2-    4 e 0.3280(4) 0.7198(4) -0.0664(3) 1.  0 d
  O3    O2-    4 e 0.3882(3) -0.0494(4) 0.2291(3) 1.  0 d
_refine_ls_R_factor_all            0.047
_cod_database_code 1001474