data_global
_chemical_name_mineral 'Augelite'
loop_
_publ_author_name
'Araki T'
'Finney J J'
'Zoltai T'
_journal_name_full 'American Mineralogist'
_journal_volume 53 
_journal_year 1968
_journal_page_first 1096
_journal_page_last 1103
_publ_section_title
;
 The crystal structure of augelite
;
_database_code_amcsd 0000177
_chemical_formula_sum 'Al2 P O7 H3'
_cell_length_a 13.124
_cell_length_b 7.988
_cell_length_c 5.066
_cell_angle_alpha 90
_cell_angle_beta 112.25
_cell_angle_gamma 90
_cell_volume 491.547
_exptl_crystal_density_diffrn      2.702
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1   0.00000   0.19890   0.00000
Al2   0.18890   0.00000   0.97920
P   0.35280   0.00000   0.62780
O1   0.25760   0.00000   0.73220
O2   0.30380   0.00000   0.30030
O3   0.42150   0.15630   0.71700
O-H1   0.08530   0.00000   0.19800
O-H2   0.10710   0.18130   0.84310
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
Al1 0.00710 0.00440 0.00639 0.00000 0.00415 0.00000
Al2 0.00553 0.00601 0.00265 0.00000 0.00185 0.00000
P 0.00419 0.00407 0.00120 0.00000 0.00118 0.00000
O1 0.01024 0.01500 0.00698 0.00000 0.00499 0.00000
O2 0.00942 0.03320 0.00297 0.00000 0.00225 0.00000
O3 0.02093 0.01516 0.02288 -0.01131 0.01472 -0.01233
O-H1 0.00942 0.00918 0.00409 0.00000 0.00164 0.00000
O-H2 0.01218 0.00882 0.01203 0.00251 0.00767 0.00275