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 177
_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 90.0
_cell_angle_beta 112.25
_cell_angle_gamma 90.0
_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   0.0  0.1989  0.0
Al2   0.1889  0.0  0.9792
P   0.3528  0.0  0.6278
O1   0.2576  0.0  0.7322
O2   0.3038  0.0  0.3003
O3   0.4215  0.1563  0.717
O-H1   0.0853  0.0  0.198
O-H2   0.1071  0.1813  0.8431
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   0.0071  0.0044  0.00639  0.0  0.00415  0.0
Al2   0.00553  0.00601  0.00265  0.0  0.00185  0.0
P   0.00419  0.00407  0.0012  0.0  0.00118  0.0
O1   0.01024  0.015  0.00698  0.0  0.00499  0.0
O2   0.00942  0.0332  0.00297  0.0  0.00225  0.0
O3   0.02093  0.01516  0.02288  -0.01131  0.01472  -0.01233
O-H1   0.00942  0.00918  0.00409  0.0  0.00164  0.0
O-H2   0.01218  0.00882  0.01203  0.00251  0.00767  0.00275