data_global
_chemical_name_mineral 'Grattarolaite'
loop_
_publ_author_name
'Modaressi A'
'Courtois A'
'Gerardin R'
'Malaman B'
'Gleitzer C'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 47 
_journal_year 1983
_journal_page_first 245
_journal_page_last 255
_publ_section_title
;
 Fe3PO7, un cas de coordinence 5 du fer trivalent, etude structurale et magnetique
;
_database_code_amcsd 0013505
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe3 P O7'
_cell_length_a 8.006
_cell_length_b 8.006
_cell_length_c 6.863
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 380.957
_exptl_crystal_density_diffrn      4.060
_symmetry_space_group_name_H-M 'R 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe   0.79700  -0.79700   0.74250   0.00519
P   0.00000   0.00000   0.00000   0.00405
O1   0.00000   0.00000   0.22890   0.00937
O2   0.54090  -0.54090   0.84860   0.00684
O3   0.56300  -0.56300   0.27000   0.01343
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
Fe 0.00570 0.00430 0.00530 0.00220 0.00060 0.00120
P 0.00480 0.00480 0.00240 0.00240 0.00000 0.00000
O1 0.01170 0.01170 0.00470 0.00590 0.00000 0.00000
O2 0.00800 0.00420 0.00720 0.00210 0.00000 -0.00010
O3 0.01470 0.01390 0.01160 0.00700 -0.00290 -0.00580