#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001548.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_1001548
_chemical_name_systematic
;
Yttrium calcium aluminium chromium oxide (1/1/.9/.1/4)
;
_chemical_formula_structural       'Y Ca (Al0.93 Cr0.07) O4'
_chemical_formula_sum            'Al0.93 Ca Cr0.07 O4 Y'
_[local]_cod_chemical_formula_sum_orig 'Al.93 Ca Cr.07 O4 Y'
_publ_section_title
;
Crystal chemistry of the diluted solid solution YCaCr~x~Al~1-
x~O~4~(x<=0.07) at 1273K: reversed trends in the anisotropy of the
K~2~NiF~4~ type structure
;
loop_
_publ_author_name
  'Choisnet, J'
  'Archaimbault, F'
  'Crespin, M'
  'Chezina, N'
  'Zvereva, I'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    30
_journal_year                      1993
_journal_page_first                619
_journal_page_last                 628
_cell_length_a                     3.6810(5)
_cell_length_b                     3.6810(5)
_cell_length_c                     12.015(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       162.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-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+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,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-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Y3+    3.000
  Ca2+   2.000
  Al3+   3.000
  Cr3+   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
  Y1    Y3+    4 e 0. 0. 0.3565(2) 0.5  0 d
  Ca1   Ca2+   4 e 0. 0. 0.3565(2) 0.5  0 d
  Al1   Al3+   2 a 0. 0. 0. 0.93  0 d
  Cr1   Cr3+   2 a 0. 0. 0. 0.07  0 d
  O1    O2-    4 c 0. 0.5 0. 1.  0 d
  O2    O2-   16 n 0.105(1) 0. 0.1622(8) 0.25  0 d
_refine_ls_R_factor_all            0.06