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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001228.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_1001228
loop_
_publ_author_name
'Tarte, P'
'Cahay, R'
'Preudhomme, J'
'Hervieu, M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Hexagonal-spinel transitions in antimonates Li₂ Cr(₃₋ₓ) M(III)ₓ
Sb O₈
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              282
_journal_page_last               289
_journal_paper_doi               10.1016/0022-4596(82)90375-9
_journal_volume                  44
_journal_year                    1982
_chemical_formula_structural     'LI2 CR AL2 SB O8'
_chemical_formula_sum            'Al2 Cr Li2 O8 Sb'
_chemical_name_systematic
;
DILITHIUM CHROMIUM DIALUMINIUM ANTIMONY(V) OXIDE
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.703(2)
_cell_length_b                   5.703(2)
_cell_length_c                   9.392(5)
_cell_volume                     264.5
_refine_ls_R_factor_all          0.043
_cod_database_code               1001228
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-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
Li1 Li1+ 2 b 0.3333 0.6667 -0.076(14) 1. 0 d
Li2 Li1+ 2 a 0. 0. 0.555(13) 1. 0 d
Cr1 Cr3+ 6 c 0.1660(4) -0.1660(4) 0.2503(9) 0.3333 0 d
Al1 Al3+ 6 c 0.1660(4) -0.1660(4) 0.2503(9) 0.6667 0 d
Sb1 Sb5+ 2 b 0.3333 0.6667 0.5202(1) 1. 0 d
O1 O2- 2 a 0. 0. 0.338(3) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.165(3) 1. 0 d
O3 O2- 6 c 0.490(1) -0.490(1) 0.389(3) 1. 0 d
O4 O2- 6 c 0.171(1) -0.171(1) 0.652(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cr3+ 3.000
Al3+ 3.000
Sb5+ 5.000
O2- -2.000
