data_global
_chemical_name_mineral 'Kryzhanovskite'
loop_
_publ_author_name
'Moore P B'
'Araki T'
_journal_name_full 'Inorganic Chemistry'
_journal_volume 15 
_journal_year 1976
_journal_page_first 316
_journal_page_last 321
_publ_section_title
;
 A mixed-valence solid-solution series: Crystal structures of phosphoferrite,
 Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2
 Note: this sample was synthesized by heating phosphoferrite in air
;
_database_code_amcsd 0012681
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe3 P2 O11 H3'
_cell_length_a 9.518
_cell_length_b 9.749
_cell_length_c 8.031
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 745.204
_exptl_crystal_density_diffrn      3.641
_symmetry_space_group_name_H-M 'P b n a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,z'
  'x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1   0.00000   0.00000   0.00000   0.00899
Fe2   0.04838   0.11378   0.63693   0.00874
P   0.20925   0.10570   0.28596   0.00659
O1   0.21008   0.25961   0.33188   0.00899
O2   0.11247   0.02965   0.41434   0.00874
O3   0.35969   0.04537   0.29859   0.00963
O4   0.15816   0.08792   0.10917   0.01089
O-h1  -0.05246   0.25000   0.50000   0.01178
O-h2  -0.02974   0.34471   0.15037   0.00988
H1  -0.16300   0.25000   0.50000 ?
H2a  -0.13100   0.31100   0.15800 ?
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 0.00271 0.01189 0.01235 -0.00061 -0.00186 0.00139
Fe2 0.00358 0.01021 0.01229 0.00165 0.00081 0.00099
P 0.00165 0.00862 0.01095 0.00014 -0.00004 0.00024
O1 0.00119 0.00766 0.01813 0.00103 -0.00004 0.00194
O2 0.00321 0.01026 0.01271 -0.00160 -0.00209 0.00040
O3 0.00197 0.01281 0.01398 0.00174 0.00015 -0.00052
O4 0.00427 0.01661 0.01189 -0.00150 -0.00236 -0.00099
O-h1 0.00542 0.01358 0.01637 0.00000 0.00000 -0.00222
O-h2 0.00404 0.01247 0.01323 -0.00165 -0.00167 0.00052