data_global
_chemical_name_mineral 'Zwieselite'
loop_
_publ_author_name
'Yakubovich O V'
'Simonov M A'
'Matvienko E N'
'Belov N V'
_journal_name_full 'Doklady Akademii Nauk SSSR'
_journal_volume 238 
_journal_year 1978
_journal_page_first 576
_journal_page_last 579
_publ_section_title
;
 The crystal structure of the synthetic finite Fe-term of the series triplite -
 zwieselite Fe2(PO4)F
;
_database_code_amcsd 0012458
_chemical_formula_sum 'Fe2 P O4 F'
_cell_length_a 11.999
_cell_length_b 9.890
_cell_length_c 6.489
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 107.72
_cell_volume 733.516
_exptl_crystal_density_diffrn      4.087
_symmetry_space_group_name_H-M 'I 1 1 2/a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,-y,z'
  '-x,1/2-y,1/2+z'
  '1/2+x,y,-z'
  '+x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1   0.19092   0.19415   0.97691
Fe2   0.09267   0.44905   0.14738
P   0.07663   0.38279   0.65836
O1   0.05630   0.47630   0.83470
O2   0.96140   0.26690   0.60790
O3   0.17090   0.31370   0.71610
O4   0.11900   0.48080   0.46880
F   0.26640   0.37270   0.14440
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
Fe1 0.00823 0.00633 0.01038 0.00304 0.00304 0.00076
Fe2 0.00911 0.00734 0.00569 0.00316 -0.00088 -0.00101
P 0.00468 0.00569 0.00506 0.00228 0.00000 0.00000
O1 0.01329 0.01329 0.00696 0.00924 -0.00038 -0.00304
O2 0.00899 0.00747 0.01177 0.00101 -0.00291 0.00088
O3 0.00810 0.01329 0.01025 0.00861 0.00202 0.00228
O4 0.01203 0.00886 0.00569 0.00329 0.00050 0.00164
F 0.01633 0.02913 0.02431 -0.00493 0.00266 -0.01557