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#$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/05/4000577.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_4000577
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_systematic
;
Triytterbiumpentaborate
;
_chemical_name_common             Triytterbiumpentaborate
_chemical_formula_moiety          'B5 O12 Yb3'
_chemical_formula_sum    'B5 O12 Yb3'
_chemical_formula_weight          765.17
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    'Pm n a'
_symmetry_space_group_name_Hall    '-P 2ac 2'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x, -y, -z'
 '-x+1/2, y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x, y, z'
 'x-1/2, -y, z-1/2'
_cell_length_a                    12.774(3)
_cell_length_b                    4.5864(9)
_cell_length_c                    12.451(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      729.5(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_exptl_crystal_density_diffrn     6.967
_diffrn_ambient_temperature       293(2)
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Yb1 Yb 0.13244(3) 0.0000 0.5000 0.00668(13) Uani 1 2 d S . .
Yb2 Yb 0.36459(2) 0.00046(9) 0.69297(2) 0.00715(13) Uani 1 1 d . . .
B1 B 0.3383(8) -0.5000 0.5000 0.0080(15) Uani 1 2 d S . .
B2 B 0.2986(6) -0.5295(17) 0.8489(6) 0.0056(12) Uiso 1 1 d . . .
B3 B 0.0000 0.456(2) 0.3508(11) 0.0080(19) Uani 1 2 d S . .
B4 B 0.0000 0.542(2) 0.8740(9) 0.0057(17) Uiso 1 2 d S . .
O1 O 0.0000 0.2388(15) 0.4295(8) 0.0075(13) Uani 1 2 d S . .
O2 O 0.0000 0.2395(16) 0.8612(8) 0.0065(13) Uani 1 2 d S . .
O3 O 0.2950(4) -0.2185(11) 0.8486(5) 0.0049(9) Uani 1 1 d . . .
O4 O 0.4049(5) -0.6577(11) 0.8542(5) 0.0063(9) Uani 1 1 d . . .
O5 O 0.4043(4) -0.6643(11) 0.4272(5) 0.0068(9) Uani 1 1 d . . .
O6 O 0.2500 -0.6564(15) 0.7500 0.0049(12) Uani 1 2 d S . .
O7 O 0.5000 -0.3032(15) 0.7368(7) 0.0052(12) Uiso 1 2 d S . .
O8 O 0.2662(4) -0.6896(10) 0.5645(5) 0.0052(9) Uani 1 1 d . . .
_cod_database_code 4000577