#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200589.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_2200589
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i119
_journal_page_last  i121
_publ_section_title
;
Refinement of pyrobelonite, PbMn^II^VO~4~(OH), a member of the descloizite
group
;
loop_
_publ_author_name
  'Kolitsch, Uwe'
_chemical_name_common  pyrobelonite
_chemical_formula_sum  'H Mn O5 Pb V'
_chemical_formula_structural  'Pb Mn O H (V O4)'
_chemical_formula_iupac  'Pb Mn V O4 (O H)'
_chemical_formula_weight  394.08
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  7.646(2)
_cell_length_b  6.1790(10)
_cell_length_c  9.507(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  449.15(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.828
_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
  Pb  .13286(2)  .2500  .177529(19)  .01086(11) Uani d S 1 . . Pb
  Mn  .0000  .0000  .5000  .00650(17) Uani d S 1 . . Mn
  V  .36513(9)  .7500  .31118(9)  .00422(19) Uani d S 1 . . V
  O1  .1882(5)  .7500  .4274(4)  .0082(7) Uani d S 1 . . O
  O2  .5407(5)  .7500  .4133(4)  .0178(8) Uani d S 1 . . O
  O3  .3728(3)  .5128(5)  .2099(3)  .0103(5) Uani d . 1 . . O
  OH4  .1565(5)  .2500  .4244(4)  .0072(7) Uani d S 1 . . O
  H  .243(11)  .2500  .465(8)  .020 Uiso d S 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
  Pb  .01011(15)  .01714(16)  .00532(14)  .000  .00006(5)  .000
  Mn  .0089(3)  .0049(4)  .0057(3)  -.0007(3)  .0002(2)  .0008(2)
  V  .0049(4)  .0048(4)  .0029(4)  .000  .0012(2)  .000
  O1  .0099(17)  .0087(16)  .0058(15)  .000  .0028(13)  .000
  O2  .0083(16)  .034(2)  .0106(17)  .000  -.0038(13)  .000
  O3  .0137(12)  .0084(13)  .0089(12)  .0012(9)  .0027(8)  -.0011(11)
  OH4  .0050(14)  .0068(17)  .0098(18)  .000  -.0031(12)  .000
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
  Pb OH4 . 2.354(4) yes
  Pb O3 . 2.470(3) yes
  Pb O3 7_565 2.470(3) ?
  Pb O1 2_564 2.744(4) yes
  Pb O3 4_455 2.781(3) yes
  Pb O3 6_556 2.781(3) ?
  Pb O2 2_564 2.841(4) yes
  Pb O2 6_546 3.2843(15) ?
  Pb O2 6_556 3.2843(15) ?
  Pb V 2_564 3.4829(11) ?
  Mn OH4 5_556 2.082(3) yes
  Mn OH4 . 2.082(3) ?
  Mn O1 1_545 2.221(3) yes
  Mn O1 5_566 2.221(3) ?
  Mn O3 4_455 2.221(3) yes
  Mn O3 8_656 2.221(3) ?
  Mn Mn 3_556 3.0895(5) ?
  Mn Mn 3_546 3.0895(5) ?
  Mn Pb 5_556 3.5801(6) ?
  Mn Pb 6_556 3.6214(6) ?
  Mn Pb 2 3.6214(6) ?
  V O2 . 1.656(4) yes
  V O1 . 1.747(4) yes
  V O3 . 1.755(3) yes
  V O3 7_575 1.755(3) yes
  V Pb 2_565 3.4829(11) ?
  V Pb 6_666 3.7077(7) ?
  V Pb 6_656 3.7077(7) ?
  V Pb 1_565 3.7833(7) ?
  O1 Mn 3_556 2.221(3) ?
  O1 Mn 1_565 2.221(3) ?
  O1 Pb 2_565 2.744(4) ?
  O1 Pb 1_565 3.920(2) ?
  O1 Pb 5_566 4.487(4) ?
  O1 Pb 6_666 4.701(3) ?
  O1 Pb 6_656 4.701(3) ?
  O2 Pb 2_565 2.841(4) ?
  O2 Pb 6_656 3.2843(15) ?
  O2 Pb 6_666 3.2843(15) ?
  O2 Pb 5_666 4.622(4) ?
  O3 Mn 4 2.221(3) ?
  O3 Pb 6_656 2.781(3) ?
  O3 Pb 2_565 4.681(3) ?
  OH4 Mn 3_556 2.082(3) ?
  OH4 Pb 6_656 3.769(4) ?
  OH4 Pb 6_556 4.120(4) ?
  OH4 Pb 2_565 4.234(3) ?
  OH4 Pb 2 4.234(3) ?
  OH4 H .  .77(9) ?