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#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001289.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_1001289
loop_
_publ_author_name
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Une nouvelle structure hexagonale compacte ordonne: les oxydes (sn -
x3)~octa~ (M - Li)~tetra~ O~8~ avec X = Sn(Ti)+ M + Li et M = Zn, Mg
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1381
_journal_page_last               1389
_journal_paper_doi               10.1016/0025-5408(79)90079-5
_journal_volume                  14
_journal_year                    1979
_chemical_formula_structural     'LI1.6 MG1.6 SN2.8 O8'
_chemical_formula_sum            'Li1.6 Mg1.6 O8 Sn2.8'
_chemical_name_systematic        'LITHIUM MAGNESIUM TIN OXIDE (1.6/1.6/2.8/8)'
_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                   6.077(4)
_cell_length_b                   6.077(4)
_cell_length_c                   9.829(8)
_cell_volume                     314.4
_refine_ls_R_factor_all          0.067
_cod_database_code               1001289
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
Sn1 Sn4+ 2 b 0.3333 0.6667 0.497(2) 1. 0 d
Sn2 Sn4+ 6 c 0.168(1) -0.168(1) 0.222(1) 0.6 0 d
Mg1 Mg2+ 6 c 0.168(1) -0.168(1) 0.222(1) 0.2 0 d
Li1 Li1+ 6 c 0.168(1) -0.168(1) 0.222(1) 0.2 0 d
Mg2 Mg2+ 2 b 0.3333 0.6667 -0.092(6) 1. 0 d
Li2 Li1+ 2 a 0. 0. 0.538(21) 1. 0 d
O1 O2- 2 a 0. 0. 0.336(9) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.127(8) 1. 0 d
O3 O2- 6 c 0.467(8) -0.467(8) 0.369(9) 1. 0 d
O4 O2- 6 c 0.163(4) -0.163(4) 0.625(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
Mg2+ 2.000
Li1+ 1.000
O2- -2.000