#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202297.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2202297
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  i125
_journal_page_last  i128
_publ_section_title
;
Mg-rich wolfeite, (Fe^II^,Mg)~2~(PO~4~)(OH): structure refinement
and Raman spectroscopic data
;
loop_
_publ_author_name
  'Kolitsch, Uwe'
_chemical_name_common
;
ferrous iron hydroxide phosphate, mineral name: wolfeite
;
_chemical_formula_sum  'Fe1.84 H Mg0.16 O5 P'
_chemical_formula_structural  'Fe1.84 Mg0.16 (P O4) (O H)'
_chemical_formula_iupac  'Fe1.84 Mg0.16 (P O4) (O H)'
_chemical_formula_weight  218.63
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  12.274(2)
_cell_length_b  13.169(3)
_cell_length_c  9.754(2)
_cell_angle_alpha  90.00
_cell_angle_beta  108.64(3)
_cell_angle_gamma  90.00
_cell_volume  1493.9(6)
_cell_formula_units_Z  16
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.888
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Fe1 0.18625(2) 0.479059(19) 0.19287(3) 0.00980(6) Uani d . 1 . . Fe
  Fe2 0.19712(2) 0.996441(18) 0.21294(3) 0.01034(6) Uani d . 1 . . Fe
  Fe3 0.30503(2) 0.752291(19) 0.29253(3) 0.00998(6) Uani d . 1 . . Fe
  Fe4 0.31941(2) 0.269768(19) 0.30463(3) 0.00970(6) Uani d . 1 . . Fe
  Fe5 0.09673(2) 0.070820(19) 0.46928(3) 0.00829(8) Uani d P 0.9027(17) . . Fe
  Mg5 0.09673(2) 0.070820(19) 0.46928(3) 0.00829(8) Uani d P 0.0973(18) . . Mg
  Fe6 0.08530(2) 0.57376(2) 0.45154(3) 0.00886(8) Uani d P 0.7596(17) . . Fe
  Mg6 0.08530(2) 0.57376(2) 0.45154(3) 0.00886(8) Uani d P 0.2404(17) . . Mg
  Fe7 0.39431(2) 0.67498(2) 0.03060(3) 0.00814(8) Uani d P 0.8138(18) . . Fe
  Mg7 0.39431(2) 0.67498(2) 0.03060(3) 0.00814(8) Uani d P 0.1862(18) . . Mg
  Fe8 0.42084(2) 0.178485(19) 0.03902(3) 0.00827(8) Uani d P 0.8806(18) . . Fe
  Mg8 0.42084(2) 0.178485(19) 0.03902(3) 0.00827(8) Uani d P 0.1194(18) . . Mg
  P1 0.07895(3) 0.82096(3) 0.38003(4) 0.00565(8) Uani d . 1 . . P
  P2 0.07554(3) 0.32667(3) 0.38279(4) 0.00547(8) Uani d . 1 . . P
  P3 0.42320(3) 0.42224(3) 0.11305(4) 0.00546(8) Uani d . 1 . . P
  P4 0.42369(3) 0.92805(3) 0.11974(4) 0.00582(8) Uani d . 1 . . P
  O1 0.04746(10) 0.41493(9) 0.46857(12) 0.0105(2) Uani d . 1 . . O
  O2 0.06154(10) 0.90756(9) 0.47864(12) 0.0095(2) Uani d . 1 . . O
  O3 0.43160(10) 0.84078(9) 0.01678(12) 0.0097(2) Uani d . 1 . . O
  O4 0.45635(10) 0.33768(8) 0.02509(12) 0.0094(2) Uani d . 1 . . O
  O5 0.02635(10) 0.04737(9) 0.24273(12) 0.0107(2) Uani d . 1 . . O
  O6 0.04291(10) 0.55442(9) 0.23235(12) 0.0110(2) Uani d . 1 . . O
  O7 0.46682(9) 0.70250(9) 0.25868(12) 0.0098(2) Uani d . 1 . . O
  O8 0.46690(10) 0.20262(9) 0.25864(12) 0.0113(2) Uani d . 1 . . O
  O9 0.17393(9) 0.84775(9) 0.31437(12) 0.0094(2) Uani d . 1 . . O
  O10 0.17245(9) 0.36054(9) 0.32331(12) 0.0095(2) Uani d . 1 . . O
  O11 0.32337(9) 0.38398(8) 0.16515(12) 0.0092(2) Uani d . 1 . . O
  O12 0.33522(9) 0.90386(9) 0.19588(12) 0.0094(2) Uani d . 1 . . O
  O13 0.11856(10) 0.72748(9) 0.48034(12) 0.0094(2) Uani d . 1 . . O
  O14 0.11776(10) 0.23476(9) 0.48261(12) 0.0093(2) Uani d . 1 . . O
  O15 0.38512(10) 0.02300(9) 0.02283(12) 0.0095(2) Uani d . 1 . . O
  O16 0.37799(10) 0.51398(9) 0.01303(13) 0.0096(2) Uani d . 1 . . O
  O17 0.25351(10) 0.03131(9) 0.43671(12) 0.0102(2) Uani d . 1 . . O
  O18 0.20613(10) 0.16268(9) 0.19383(13) 0.0113(2) Uani d . 1 . . O
  O19 0.24283(9) 0.71893(9) 0.06783(12) 0.0095(2) Uani d . 1 . . O
  O20 0.30215(10) 0.58247(9) 0.30905(12) 0.0112(2) Uani d . 1 . . O
  H1 0.264(2) -0.026(2) 0.459(3) 0.044(8) Uiso d . 1 . . H
  H2 0.155(2) 0.172(2) 0.224(3) 0.061(10) Uiso d . 1 . . H
  H3 0.236(2) 0.776(2) 0.044(3) 0.037(7) Uiso d . 1 . . H
  H4 0.353(2) 0.5759(18) 0.276(3) 0.038(7) Uiso d . 1 . . H
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 0.00932(11) 0.00976(12) 0.01031(12) 0.00155(8) 0.00313(9) 0.00193(8)
  Fe2 0.01194(12) 0.01006(12) 0.00902(11) 0.00231(8) 0.00332(9) -0.00030(8)
  Fe3 0.01030(11) 0.01092(12) 0.00870(12) 0.00261(8) 0.00302(9) -0.00027(8)
  Fe4 0.01000(11) 0.00933(12) 0.00988(12) 0.00135(8) 0.00332(9) 0.00222(8)
  Fe5 0.00825(12) 0.00839(13) 0.00808(13) 0.00027(8) 0.00240(9) -0.00064(8)
  Mg5 0.00825(12) 0.00839(13) 0.00808(13) 0.00027(8) 0.00240(9) -0.00064(8)
  Fe6 0.00867(13) 0.00781(14) 0.01029(14) -0.00013(9) 0.00328(10) -0.00088(10)
  Mg6 0.00867(13) 0.00781(14) 0.01029(14) -0.00013(9) 0.00328(10) -0.00088(10)
  Fe7 0.00801(13) 0.00822(13) 0.00862(14) 0.00041(9) 0.00326(10) -0.00066(9)
  Mg7 0.00801(13) 0.00822(13) 0.00862(14) 0.00041(9) 0.00326(10) -0.00066(9)
  Fe8 0.00724(12) 0.00756(13) 0.00944(13) -0.00005(8) 0.00186(9) -0.00043(9)
  Mg8 0.00724(12) 0.00756(13) 0.00944(13) -0.00005(8) 0.00186(9) -0.00043(9)
  P1 0.00545(17) 0.00578(18) 0.00571(17) -0.00009(13) 0.00176(14) 0.00009(14)
  P2 0.00580(17) 0.00500(18) 0.00588(17) -0.00005(13) 0.00223(14) 0.00013(13)
  P3 0.00535(16) 0.00528(18) 0.00568(17) 0.00005(13) 0.00167(14) 0.00015(14)
  P4 0.00575(17) 0.00600(19) 0.00584(17) -0.00029(13) 0.00204(14) 0.00004(14)
  O1 0.0128(5) 0.0079(5) 0.0132(6) -0.0012(4) 0.0076(5) -0.0028(4)
  O2 0.0112(5) 0.0089(5) 0.0097(5) -0.0009(4) 0.0049(4) -0.0034(4)
  O3 0.0107(5) 0.0096(5) 0.0103(5) -0.0011(4) 0.0054(4) -0.0037(4)
  O4 0.0102(5) 0.0080(5) 0.0111(5) -0.0011(4) 0.0049(4) -0.0023(4)
  O5 0.0082(5) 0.0139(6) 0.0087(5) 0.0021(4) 0.0008(4) 0.0012(4)
  O6 0.0081(5) 0.0158(6) 0.0076(5) 0.0037(4) 0.0005(4) -0.0011(4)
  O7 0.0073(5) 0.0130(6) 0.0082(5) 0.0017(4) 0.0012(4) 0.0003(4)
  O8 0.0101(5) 0.0147(6) 0.0073(5) 0.0035(4) 0.0001(4) -0.0003(4)
  O9 0.0081(5) 0.0098(5) 0.0117(5) 0.0004(4) 0.0053(4) 0.0012(4)
  O10 0.0089(5) 0.0097(5) 0.0124(5) 0.0012(4) 0.0068(4) 0.0026(4)
  O11 0.0077(5) 0.0094(5) 0.0117(5) 0.0011(4) 0.0051(4) 0.0024(4)
  O12 0.0100(5) 0.0089(5) 0.0116(5) 0.0010(4) 0.0067(4) 0.0012(4)
  O13 0.0107(5) 0.0076(5) 0.0091(5) 0.0002(4) 0.0021(4) 0.0022(4)
  O14 0.0105(5) 0.0074(5) 0.0094(5) 0.0010(4) 0.0023(4) 0.0028(4)
  O15 0.0110(5) 0.0081(5) 0.0093(5) 0.0007(4) 0.0031(4) 0.0020(4)
  O16 0.0101(5) 0.0076(5) 0.0107(5) 0.0009(4) 0.0028(4) 0.0033(4)
  O17 0.0087(5) 0.0089(5) 0.0117(6) 0.0007(4) 0.0014(4) 0.0003(4)
  O18 0.0130(6) 0.0098(5) 0.0110(5) -0.0023(4) 0.0038(5) -0.0025(4)
  O19 0.0076(5) 0.0089(5) 0.0109(5) 0.0000(4) 0.0013(4) -0.0002(4)
  O20 0.0129(5) 0.0110(6) 0.0106(5) -0.0014(4) 0.0053(5) -0.0014(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe1 O20 . 2.0326(13) yes
  Fe1 O10 . 2.0546(12) yes
  Fe1 O15 2 2.0858(13) yes
  Fe1 O6 . 2.1591(12) yes
  Fe1 O11 . 2.1827(11) yes
  Fe2 O16 2 2.1124(13) yes
  Fe2 O17 1_565 2.1185(13) yes
  Fe2 O12 . 2.1372(11) yes
  Fe2 O18 1_565 2.2029(13) yes
  Fe2 O9 . 2.2526(12) yes
  Fe2 O5 1_565 2.3059(12) yes
  Fe3 O14 2_556 2.1054(13) yes
  Fe3 O9 . 2.1058(11) yes
  Fe3 O19 . 2.1237(13) yes
  Fe3 O7 . 2.2139(12) yes
  Fe3 O20 . 2.2433(13) yes
  Fe3 O12 . 2.2877(12) yes
  Fe4 O18 . 2.0320(13) yes
  Fe4 O11 . 2.0391(12) yes
  Fe4 O13 2_546 2.0660(13) yes
  Fe4 O8 . 2.1862(12) yes
  Fe4 O10 . 2.2195(11) yes
  Fe5 O17 . 2.1131(12) yes
  Fe5 O5 . 2.1223(13) yes
  Fe5 O20 2_546 2.1269(14) yes
  Fe5 O14 . 2.1733(13) yes
  Fe5 O2 3_566 2.1781(12) yes
  Fe5 O2 1_545 2.2006(13) yes
  Fe6 O17 2_556 2.0090(13) yes
  Fe6 O1 3_566 2.0240(12) yes
  Fe6 O6 . 2.0482(12) yes
  Fe6 O13 . 2.0665(13) yes
  Fe6 O1 . 2.1604(13) yes
  Fe7 O4 3_665 2.0782(12) yes
  Fe7 O19 . 2.0869(12) yes
  Fe7 O16 . 2.1314(13) yes
  Fe7 O7 . 2.1464(13) yes
  Fe7 O18 2 2.1478(14) yes
  Fe7 O3 . 2.2437(13) yes
  Fe8 O19 2_545 2.0167(13) yes
  Fe8 O8 . 2.0580(12) yes
  Fe8 O3 3_665 2.0666(11) yes
  Fe8 O15 . 2.0893(13) yes
  Fe8 O4 . 2.1543(12) yes
  P1 O7 4_575 1.5327(13) yes
  P1 O9 . 1.5397(12) yes
  P1 O2 . 1.5501(12) yes
  P1 O13 . 1.5508(12) yes
  P2 O1 . 1.5343(12) yes
  P2 O14 . 1.5359(12) yes
  P2 O8 4_565 1.5366(13) yes
  P2 O10 . 1.5464(11) yes
  P3 O5 4_665 1.5295(13) yes
  P3 O4 . 1.5379(12) yes
  P3 O16 . 1.5405(12) yes
  P3 O11 . 1.5529(11) yes
  P4 O12 . 1.5322(11) yes
  P4 O6 4_675 1.5407(13) yes
  P4 O15 1_565 1.5476(12) yes
  P4 O3 . 1.5496(12) yes
  O17 H1 . 0.79(3) ?
  O18 H2 . 0.79(3) ?
  O19 H3 . 0.78(3) ?
  O20 H4 . 0.80(2) ?