#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001545.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_1001545
loop_
_publ_author_name
'Choisnet, J'
'Archaimbault, F'
'Crespin, M'
'Chezina, N'
'Zvereva, I'
_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
K₂NiF₄ type structure
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              619
_journal_page_last               628
_journal_volume                  30
_journal_year                    1993
_chemical_formula_structural     'Y Ca Al O4'
_chemical_formula_sum            'Al Ca O4 Y'
_chemical_name_systematic        'Yttrium calcium aluminium oxide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6434(4)
_cell_length_b                   3.6434(4)
_cell_length_c                   11.871(2)
_cell_volume                     157.6
_refine_ls_R_factor_all          0.027
_cod_database_code               1001545
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_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. 0.3578(1) 0.5 0 d
Ca1 Ca2+ 4 e 0. 0. 0.3578(1) 0.5 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.1679(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Al3+ 3.000
O2- -2.000
