data_global
_chemical_name_mineral 'Berlinite'
loop_
_publ_author_name
'Christie D M'
'Chelikowsky J R'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 25 
_journal_year 1998
_journal_page_first 222
_journal_page_last 226
_publ_section_title
;
 Structural properties of alpha-berlinite (AlPO4)
 Sample: V = 65.59, theoretical
;
_database_code_amcsd 0008135
_chemical_formula_sum 'Al P O4'
_cell_length_a 4.6314
_cell_length_b 4.6314
_cell_length_c 10.593
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 196.777
_exptl_crystal_density_diffrn      3.087
_symmetry_space_group_name_H-M 'P 31 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,1/3-z'
  '-y,x-y,1/3+z'
  '-x,-x+y,2/3-z'
  '-x+y,-x,2/3+z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al   0.44510   0.00000   0.00000
P   0.44660   0.00000   0.50000
O1   0.40170   0.32070   0.05470
O2   0.39860   0.28830   0.53870