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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014308.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_2014308
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  i11
_journal_page_last  i12
_publ_section_title
;
Lead zinc borate, PbZn~2~(BO~3~)~2~
;
loop_
_publ_author_name
  'Chen, Xue-An'
  'Zhao, Ying-Hua'
  'Chang, Xin-An'
  'Zhang, Li'
  'Xue, Hai-Ping'
_chemical_name_common  ' lead dizinc orthoborate'
_chemical_formula_moiety  'B2 O6 Pb Zn2'
_chemical_formula_sum  'B2 O6 Pb Zn2'
_chemical_formula_iupac  'Pb Zn2 (B O3)2'
_chemical_formula_weight  455.55
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y, z-1/2'
_cell_length_a  11.1709(8)
_cell_length_b  4.9674(7)
_cell_length_c  10.5987(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  588.13(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  290
_exptl_crystal_density_diffrn  5.145
_diffrn_ambient_temperature  290
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 0.7500 0.7500 0.56467(3) 0.01330(16) Uani d S 1 . . Pb
  Zn 0.50171(8) 0.67690(16) 0.35005(6) 0.01124(19) Uani d . 1 . . Zn
  B 0.6023(8) 0.1894(18) 0.4163(7) 0.0128(13) Uani d . 1 . . B
  O1 0.6227(5) 0.3426(11) 0.5216(4) 0.0127(9) Uani d . 1 . . O
  O2 0.6277(5) -0.0832(11) 0.4122(5) 0.0137(8) Uani d . 1 . . O
  O3 0.5539(7) 0.3107(13) 0.3117(4) 0.0163(11) Uani d . 1 . . O
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 0.0090(2) 0.0182(2) 0.0127(2) -0.00054(12) 0.000 0.000
  Zn 0.0117(3) 0.0104(4) 0.0116(3) -0.0012(3) -0.0002(3) -0.0004(2)
  B 0.012(3) 0.016(3) 0.010(2) -0.001(3) -0.004(3) 0.000(3)
  O1 0.008(2) 0.016(2) 0.0150(19) -0.0024(19) 0.0005(16) -0.0028(15)
  O2 0.011(2) 0.011(2) 0.0190(17) -0.0012(19) -0.0030(18) 0.0001(17)
  O3 0.023(3) 0.012(2) 0.014(2) 0.007(3) -0.0084(18) -0.0012(15)
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 O2 2_655 2.273(5) yes
  Pb O2 1_565 2.273(5) no
  Pb O1 . 2.515(5) yes
  Pb O1 2_665 2.515(5) no
  Zn O3 3_655 1.941(5) yes
  Zn O1 5_666 1.947(5) yes
  Zn O3 . 1.953(6) yes
  Zn O2 1_565 1.958(5) yes
  B O1 . 1.371(9) yes
  B O3 . 1.372(9) yes
  B O2 . 1.384(10) yes
_cod_database_code 2014308