data_global
_amcsd_formula_title 'LiNb3O8'
loop_
_publ_author_name
'Lundberg M'
_journal_name_full 'Acta Chemica Scandinavica'
_journal_volume 25 
_journal_year 1971
_journal_page_first 3337
_journal_page_last 3346
_publ_section_title
;
 The crystal structure of LiNb3O8
 Note: isostructural with lithiotantite
;
_database_code_amcsd 0017480
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Nb3 Li O8'
_cell_length_a 15.262
_cell_length_b 5.033
_cell_length_c 7.457
_cell_angle_alpha 90
_cell_angle_beta 107.34
_cell_angle_gamma 90
_cell_volume 546.767
_exptl_crystal_density_diffrn      5.025
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  '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
_atom_site_U_iso_or_equiv
Nb1   0.16852   0.26959   0.00831   0.00509
Nb2   0.07508   0.75486   0.24924   0.00548
Nb3   0.16458   0.25757   0.51674   0.00502
Li   0.42010   0.26730   0.25970   0.02875
O1   0.28170   0.43260   0.08460   0.01064
O2   0.15580   0.40000   0.73540   0.00975
O3   0.21570   0.58860   0.41480   0.01165
O4   0.03890   0.10770   0.85510   0.00950
O5   0.09890   0.94020   0.50050   0.00735
O6   0.04850   0.43870   0.35280   0.00785
O7   0.10060   0.57960   0.03750   0.00899
O8   0.15510   0.08550   0.22250   0.00912