data_global
_chemical_name_mineral 'Kintoreite'
loop_
_publ_author_name
'Kharisun'
'Taylor M R'
'Bevan D J M'
'Pring A'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 61 
_journal_year 1997
_journal_page_first 123
_journal_page_last 129
_publ_section_title
;
 The crystal structure of kintoreite, PbFe3(PO4)2(OH,H2O)6
 Note: occupancy of P and As are switched from the reported values
;
_database_code_amcsd 0014525
_chemical_compound_source 'Kintore opencut, Broken Hill, New South Wales, Australia'
_chemical_formula_sum 'Pb Fe3 (P1.46 As.32 S.22) O14 H6'
_cell_length_a 7.3310
_cell_length_b 7.3310
_cell_length_c 16.885
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 785.883
_exptl_crystal_density_diffrn      4.316
_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'
  '-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'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,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_occupancy
_atom_site_U_iso_or_equiv
Pb  -0.01800   0.03800   0.00050   0.08330   0.03000
Fe   0.50000   0.00000   0.50000   1.00000   0.01180
P   0.00000   0.00000   0.31460   0.73000   0.00800
As   0.00000   0.00000   0.31460   0.16000   0.00800
S   0.00000   0.00000   0.31460   0.11000   0.00800
O1   0.00000   0.00000   0.59460   1.00000   0.01900
O2   0.21810  -0.21810  -0.05280   1.00000   0.01900
O-H3   0.12830  -0.12830   0.13310   1.00000   0.01000
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
Pb 0.06000 0.03000 0.01380 0.03000 0.00000 0.00000
Fe 0.01200 0.00760 0.01440 0.00380 0.00010 0.00020
P 0.00900 0.00900 0.00700 0.00450 0.00000 0.00000
As 0.00900 0.00900 0.00700 0.00450 0.00000 0.00000
S 0.00900 0.00900 0.00700 0.00450 0.00000 0.00000
O1 0.02000 0.02000 0.01800 0.01000 0.00000 0.00000
O2 0.02600 0.02600 0.01400 0.01900 0.00000 0.00000
O-H3 0.00600 0.00600 0.01300 0.00000 0.00100 -0.00100