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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4000578.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_4000578
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_systematic
;
Trilutetiumpentaborate
;
_chemical_name_common             Trilutetiumpentaborate
_chemical_formula_moiety          'B5 Lu3 O12'
_chemical_formula_sum    'B5 Lu3 O12'
_chemical_formula_weight          770.96
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    'P m 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                    12.76510(40)
_cell_length_b                    4.57500(20)
_cell_length_c                    12.44180(40)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      726.605(45)
_cell_formula_units_Z             4
_cell_measurement_temperature     200(2)
_exptl_crystal_density_diffrn     7.048
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
Lu1 Lu 0.13248(2) 0.0000 0.5000 0.00495(8) Uani 1 2 d S . .
Lu2 Lu 0.364559(15) -0.00123(6) 0.693646(15) 0.00552(7) Uani 1 1 d . . .
B1 B 0.3381(5) -0.5000 0.5000 0.0060(11) Uani 1 2 d S . .
B2 B 0.2980(5) -0.5285(14) 0.8497(4) 0.0077(11) Uani 1 1 d . . .
B3 B 0.0000 0.4610(16) 0.3516(6) 0.0049(14) Uani 1 2 d S . .
B4 B 0.0000 0.5409(17) 0.8744(7) 0.0075(16) Uani 1 2 d S . .
O1 O 0.0000 0.2450(11) 0.4303(4) 0.0087(9) Uani 1 2 d S . .
O2 O 0.0000 0.2384(11) 0.8617(4) 0.0093(10) Uani 1 2 d S . .
O3 O 0.2963(3) -0.2201(8) 0.8485(2) 0.0079(7) Uani 1 1 d . . .
O4 O 0.4049(3) -0.6634(9) 0.8546(3) 0.0090(7) Uani 1 1 d . . .
O5 O 0.4042(2) -0.6674(8) 0.4266(3) 0.0079(6) Uani 1 1 d . . .
O6 O 0.2500 -0.6615(11) 0.7500 0.0078(9) Uani 1 2 d S . .
O7 O 0.5000 -0.3046(11) 0.7388(4) 0.0077(9) Uani 1 2 d S . .
O8 O 0.2664(2) -0.6907(7) 0.5644(3) 0.0079(6) Uani 1 1 d . . .