#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200403.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
loop_
_publ_author_name
'Park, Hyunsoo'
'Jacques Barbier'
_publ_section_title
;
PbGaBO₄, an orthoborate with a new structure-type
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i82
_journal_page_last               i84
_journal_paper_doi               10.1107/S1600536801013940
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Pb Ga B O4'
_chemical_formula_moiety         'B Ga O4 Pb'
_chemical_formula_sum            'B Ga O4 Pb'
_chemical_formula_weight         351.72
_chemical_name_common            'lead gallium borate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9944(10)
_cell_length_b                   5.8925(8)
_cell_length_c                   8.2495(11)
_cell_measurement_temperature    299(2)
_cell_volume                     340.00(8)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    6.871
_cod_database_code               2200403
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'
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_
_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
