data_global
_chemical_name_mineral 'Tavorite'
loop_
_publ_author_name
'Marx N'
'Croguennec L'
'Carlier D'
'Wattiaux A'
'Le Cras F'
'Suard E'
'Delmas C'
_journal_name_full 'Dalton Transactions'
_journal_volume 39 
_journal_year 2010
_journal_page_first 5108
_journal_page_last 5116
_publ_section_title
;
 The structure of tavorite LiFePO4(OH) from diffraction and GGA + U
 studies and its preliminary electrochemical characterization
;
_database_code_amcsd 0020848
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Li Fe P O5 H'
_cell_length_a 5.3528
_cell_length_b 7.2896
_cell_length_c 5.1187
_cell_angle_alpha 109.359
_cell_angle_beta 97.733
_cell_angle_gamma 106.359
_cell_volume 174.984
_exptl_crystal_density_diffrn      3.317
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,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
Li   0.61000   0.18700   0.25500   0.01773
Fe1   0.00000   0.50000   0.00000   0.00633
Fe2   0.00000   0.00000   0.00000   0.01267
P   0.63800   0.76900   0.32600   0.00633
O1   0.66000   0.87900   0.11200   0.00887
O2   0.33800   0.66400   0.31300   0.01267
O3   0.95000   0.27800   0.16300   0.00887
O4   0.78900   0.61400   0.26800   0.01267
O5   0.24100   0.06600   0.36700   0.01140
H   0.06900   0.34200   0.35500   0.03800