data_4000576
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_systematic
;
 Trituliumpentaborate
;
_chemical_name_common    'Trituliumpentaborate'
_chemical_formula_moiety   'B5 O12 Tm3'
_chemical_formula_sum   'B5 O12 Tm3'
_chemical_formula_weight          752.84
_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                    12.820(3)
_cell_length_b                    4.6019(9)
_cell_length_c                    12.477(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      736.1(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_exptl_crystal_density_diffrn     6.793
_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
Tm1 Tm 0.13251(3) 0.0000 0.5000 0.00662(14) Uani 1 2 d S . .
Tm2 Tm 0.36474(2) 0.00032(15) 0.69281(2) 0.00717(14) Uani 1 1 d . . .
B1 B 0.3377(8) -0.5000 0.5000 0.0068(17) Uiso 1 2 d S . .
B2 B 0.2989(7) -0.524(3) 0.8488(6) 0.0074(18) Uani 1 1 d . . .
B3 B 0.0000 0.461(4) 0.3494(10) 0.010(3) Uani 1 2 d S . .
B4 B 0.0000 0.542(4) 0.8752(11) 0.011(3) Uani 1 2 d S . .
O1 O 0.0000 0.240(2) 0.4286(7) 0.0097(17) Uani 1 2 d S . .
O2 O 0.0000 0.241(2) 0.8624(7) 0.0093(17) Uani 1 2 d S . .
O3 O 0.2956(5) -0.2188(15) 0.8487(5) 0.0091(12) Uani 1 1 d . . .
O4 O 0.4046(5) -0.6584(15) 0.8543(5) 0.0089(11) Uani 1 1 d . . .
O5 O 0.4034(5) -0.6652(15) 0.4269(5) 0.0107(12) Uani 1 1 d . . .
O6 O 0.2500 -0.6541(19) 0.7500 0.0050(14) Uiso 1 2 d S . .
O7 O 0.5000 -0.304(2) 0.7374(7) 0.0082(16) Uani 1 2 d S . .
O8 O 0.2665(4) -0.6889(14) 0.5656(5) 0.0081(11) Uani 1 1 d . . .