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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008367.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_1008367
loop_
_publ_author_name
'Tran Qui, D'
'Hamdoune, S'
'Soubeyroux, J L'
'Prince, E'
_publ_section_title
;
Neutron Powder Diffraction Study of Solid Solution Li₁₊ₓ Ti₂₋ₓ
Inₓ P₃ O₁₂
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              309
_journal_page_last               315
_journal_paper_doi               10.1016/0022-4596(88)90034-5
_journal_volume                  72
_journal_year                    1988
_chemical_formula_structural     'Li1.15 Ti1.85 In.15 (P O4)3'
_chemical_formula_sum            'In0.15 Li1.15 O12 P3 Ti1.85'
_chemical_name_systematic
;
Lithium titanium indium phosphate (1.15/1.85/.15/3)
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.5604(2)
_cell_length_b                   8.5604(2)
_cell_length_c                   21.0219(10)
_cell_volume                     1334.1
_refine_ls_R_factor_all          0.0515
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_original_formula_sum        'In.15 Li1.15 O12 P3 Ti1.85'
_cod_database_code               1008367
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-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
O1 O2- 36 f 0.1862(4) 0.9941(4) 0.1908(1) 1. 0 d
O2 O2- 36 f 0.1893(4) 0.1657(3) 0.0816(1) 1. 0 d
P1 P5+ 18 e 0.2917(5) 0. 0.25 1. 0 d
Ti1 Ti4+ 12 c 0. 0. 0.1441(4) 0.925(5) 0 d
In1 In3+ 12 c 0. 0. 0.1441(4) 0.075(5) 0 d
Li1 Li1+ 6 b 0. 0. 0. 0.969(6) 0 d
Li2 Li1+ 18 e -0.3036(7) 0. 0.25 0.031(7) 0 d
Li3 Li1+ 18 e -0.3704(9) 0. 0.25 0.030(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
P5+ 5.000
Ti4+ 4.000
In3+ 3.000
Li1+ 1.000
