#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200403.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_2200403
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i82
_journal_page_last  i84
_publ_section_title
;
PbGaBO~4~, an orthoborate with a new structure-type
;
loop_
_publ_author_name
  'Park, Hyunsoo'
  'Jacques Barbier'
_chemical_name_common  'lead gallium borate'
_chemical_formula_moiety  'B Ga O4 Pb'
_chemical_formula_sum  'B Ga O4 Pb'
_chemical_formula_iupac  'Pb Ga B O4'
_chemical_formula_weight  351.72
_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  6.9944(10)
_cell_length_b  5.8925(8)
_cell_length_c  8.2495(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  340.00(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  299(2)
_exptl_crystal_density_diffrn  6.871
_diffrn_ambient_temperature  299(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  .06200(2)  .2500  .358777(19)  .00640(5) Uani d S 1 . . Pb
  Ga  .0000  .0000  .0000  .00398(8) Uani d S 1 . . Ga
  O3  -.1783(5)  -.2500  .0921(4)  .0069(5) Uani d S 1 . . O
  O1  .1013(5)  -.2500  -.1146(4)  .0041(4) Uani d S 1 . . O
  O2  .1717(4)  -.0466(4)  .1922(3)  .0073(3) Uani d . 1 . . O
  B  -.2237(7)  .2500  -.2639(6)  .0036(6) Uani d S 1 . . B
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  .00665(7)  .00891(7)  .00364(7)  .000  .00060(4)  .000
  Ga  .00501(16)  .00327(14)  .00366(16)  .00093(12)  -.00066(13)  -.00089(12)
  O3  .0085(12)  .0073(10)  .0048(12)  .000  .0040(10)  .000
  O1  .0025(9)  .0038(9)  .0059(11)  .000  .0005(8)  .000
  O2  .0103(9)  .0052(7)  .0064(9)  .0016(7)  -.0051(7)  -.0001(6)
  B  .0034(14)  .0045(13)  .0030(15)  .000  -.0012(11)  .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 O1 5 2.316(4) y
  Pb O2 . 2.352(2) y
  Pb O2 7_565 2.352(2) y
  Pb O1 2 2.365(3) y
  Pb Ga . 3.3344(4) ?
  Pb Ga 3 3.3344(4) ?
  Ga O1 . 1.888(2) y
  Ga O1 5 1.888(2) y
  Ga O2 . 2.008(2) y
  Ga O2 5 2.008(2) y
  Ga O3 . 2.074(2) y
  Ga O3 5 2.074(2) y
  Ga Ga 3_545 2.9463(4) ?
  Ga Ga 3 2.9463(4) ?
  Ga Pb 5 3.3344(4) ?
  O3 B 2_455 1.372(6) ?
  O3 Ga 3_545 2.074(2) ?
  O1 Ga 3_545 1.888(2) ?
  O1 Pb 5 2.316(4) ?
  O1 Pb 2_554 2.365(3) ?
  O2 B 5 1.385(3) ?
  B O3 2_454 1.372(6) y
  B O2 3 1.385(3) y
  B O2 5 1.385(3) y