data_global
_amcsd_formula_title 'LiTa3O8'
loop_
_publ_author_name
'Hodeau J'
'Marezio M'
'Santoro A'
'Roth R'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 51 
_journal_year 1984
_journal_page_first 275
_journal_page_last 292
_publ_section_title
;
 Neutron diffraction structure determination of the high-temperature
 form of lithium tritantalate, H-LiTa3O8
 _cod_database_code 1008238
;
_database_code_amcsd 0016160
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ta3 O8 Li'
_cell_length_a 16.718
_cell_length_b 7.696
_cell_length_c 8.931
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1149.078
_exptl_crystal_density_diffrn      7.836
_symmetry_space_group_name_H-M 'P m m n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ta1   0.25000   0.00120   0.68780
Ta2   0.13256  -0.00110   0.39300
Ta3   0.06024  -0.00040   0.81140
Ta4   0.25000   0.00250   0.05390
O1   0.25000  -0.02490   0.45300
O2   0.13163   0.00130   0.62020
O3   0.17483   0.02590   0.87790
O4   0.25000   0.25000   0.67160
O5   0.25000   0.75000   0.70410
O6   0.16236  -0.04040   0.18830
O7   0.02035   0.03930   0.34040
O8   0.14160   0.25000   0.39590
O9   0.10480   0.75000   0.41510
O10   0.00000   0.00000   0.00000
O11   0.04170   0.25000   0.80380
O12   0.07310   0.75000   0.84250
O13   0.25000   0.25000   0.09320
O14   0.25000   0.75000   0.01610
Li1   0.91630   0.25000   0.90830
Li2  -0.00630   0.25000   0.46200
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ta1 0.00540 0.00610 -0.00030 0.00000 0.00000 -0.00050
Ta2 0.00570 0.00710 0.00100 0.00150 -0.00020 -0.00010
Ta3 0.00410 0.00380 0.00280 0.00050 0.00040 0.00030
Ta4 0.00550 0.04510 0.00040 0.00000 0.00000 0.00480
O1 0.00390 0.00790 0.00070 0.00000 0.00000 0.00080
O2 0.00520 0.00980 0.00030 -0.00070 0.00110 -0.00050
O3 0.00460 0.00770 0.00250 0.00010 0.00020 -0.00070
O4 0.01040 0.00180 0.00710 0.00000 0.00000 0.00000
O5 0.01010 0.00110 0.00800 0.00000 0.00000 0.00000
O6 0.00910 0.01560 0.00510 -0.00040 0.00360 0.00180
O7 0.00430 0.00870 0.00760 0.00070 -0.00350 -0.00120
O8 0.01700 0.00310 0.01570 0.00000 -0.00830 0.00000
O9 0.01090 11.00000 0.00140 0.00920 0.00000 -0.00290
O10 0.01690 0.01060 0.00390 -0.00210 0.00870 -0.00310
O11 0.01530 0.00150 0.01090 0.00000 0.00020 0.00000
O12 0.00930 0.00100 0.02640 0.00000 0.00260 0.00000
O13 0.01670 0.00980 0.01230 0.00000 0.00000 0.00000
O14 0.02660 0.01320 0.01590 0.00000 0.00000 0.00000
Li1 0.11700 0.03200 0.06500 0.00000 0.04000 0.00000
Li2 0.07600 0.03800 0.11400 0.00000 0.05200 0.00000