#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001072.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_1001072
_chemical_name_systematic
;
STRONTIUM CALCIUM NIOBIUM OXIDE (1/0.3/0.7/3)
;
_chemical_formula_structural       'Sr (Ca.3333 Nb.6667) O3'
_chemical_formula_sum              'Ca.3333 Nb.6667 O3 Sr'
_publ_section_title
;
Les Perovskites (Ca~1-x~ Sr~x~) (Ca~.3333~ Nb~.6667~) O~3~
;
loop_
_publ_author_name
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    28
_journal_year                      1979
_journal_page_first                209
_journal_page_last                 222
_cell_length_a                     8.19
_cell_length_b                     8.19
_cell_length_c                     8.209
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       550.6
_cell_formula_units_Z              8
_exptl_crystal_density_meas        5.14
_symmetry_space_group_name_H-M     'P -4'
_symmetry_Int_Tables_number        81
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'y,-x,-z'
  '-y,x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Ca2+   2.000
  Nb5+   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
  Sr1   Sr2+   4 h 0.25 0.25 0.255 1.  0 d
  Sr2   Sr2+   4 h 0.25 0.25 0.739 1.  0 d
  Ca1   Ca2+   1 a 0. 0. 0. 0.6667  0 d
  Ca2   Ca2+   1 c 0.5 0.5 0. 0.6667  0 d
  Ca3   Ca2+   2 g 0. 0.5 0.479 0.6667  0 d
  Nb1   Nb5+   1 a 0. 0. 0. 0.3333  0 d
  Nb2   Nb5+   1 c 0.5 0.5 0. 0.3333  0 d
  Nb3   Nb5+   2 g 0. 0.5 0.479 0.3333  0 d
  Nb4   Nb5+   1 b 0. 0. 0.5 1.  0 d
  Nb5   Nb5+   1 d 0.5 0.5 0.5 1.  0 d
  Nb6   Nb5+   2 g 0. 0.5 -0.022 1.  0 d
  O1    O2-    2 e 0. 0. 0.2696 1.  0 d
  O2    O2-    2 f 0.5 0.5 0.2694 1.  0 d
  O3    O2-    2 g 0. 0.5 0.2304 1.  0 d
  O4    O2-    2 g 0. 0.5 0.7696 1.  0 d
  O5    O2-    4 h 0.248 0.584 0.5 1.  0 d
  O6    O2-    4 h 0.23 -0.084 0.5 1.  0 d
  O7    O2-    4 h 0.248 -0.084 0. 1.  0 d
  O8    O2-    4 h 0.23 0.584 0. 1.  0 d
_refine_ls_R_factor_all            0.08