data_global
_chemical_name_mineral 'Vauxite'
loop_
_publ_author_name
'Baur W H'
'Rama Rao B'
_journal_name_full 'American Mineralogist'
_journal_volume 53
_journal_year 1968
_journal_page_first 1025
_journal_page_last 1033
_publ_section_title
;
 The crystal structure and the chemical composition of vauxite
;
_database_code_amcsd 176
_chemical_formula_sum 'Fe Al2 P2 O16 H14'
_cell_length_a 9.13
_cell_length_b 11.59
_cell_length_c 6.14
_cell_angle_alpha 98.3
_cell_angle_beta 92.0
_cell_angle_gamma 108.4
_cell_volume 607.797
_exptl_crystal_density_diffrn  2.414
_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
Fe1   0.0  0.0  0.0  0.01393
Fe2   0.0  0.5  0.0  0.0076
Al1   0.667  0.291  0.187  0.0076
Al2   0.0  0.5  0.5  0.00633
Al3   0.5  0.5  0.0  0.00633
P1   0.99  0.264  0.215  0.00887
P2   0.31  0.639  0.291  0.00633
Op1   0.812  0.208  0.202  0.01013
Op2   0.035  0.329  0.015  0.0114
Op3   0.046  0.353  0.429  0.01013
Op4   0.063  0.16  0.211  0.0152
Op5   0.137  0.571  0.296  0.0076
Op6   0.625  0.285  0.483  0.00887
Op7   0.329  0.725  0.121  0.01013
Op8   0.396  0.546  0.228  0.01013
O-H9   0.532  0.384  0.165  0.0114
O-H10   0.838  0.448  0.258  0.00887
Wat11   0.768  0.961  0.142  0.019
Wat12   0.058  0.907  0.276  0.0342
Wat13   0.502  0.136  0.12  0.01267
Wat14   0.694  0.62  0.143  0.01393
Wat15   0.38  0.958  0.341  0.02406
Wat16   0.706  0.808  0.468  0.019