#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/05/4000503.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_4000503
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_systematic
;
Trierbiumpentaborate
;
_chemical_name_common             Trierbiumpentaborate
_chemical_formula_moiety          'B5 Er3 O12'
_chemical_formula_sum 'B5 Er3 O12'
_chemical_formula_weight          747.83
_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                    12.8458(10)
_cell_length_b                    4.6186(10)
_cell_length_c                    12.5128(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      742.38(18)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_exptl_crystal_density_diffrn     6.691
_diffrn_radiation_collimation               0.35
_diffrn_ambient_temperature                 293
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
Er1 Er 0.13319(2) 0.0000 0.5000 0.00453(11) Uani 1 2 d S . .
Er2 Er 0.364648(17) 0.00062(7) 0.692420(19) 0.00526(10) Uani 1 1 d . . .
B1 B 0.3383(6) -0.5000 0.5000 0.0048(14) Uiso 1 2 d S . .
B2 B 0.2984(5) -0.5310(14) 0.8482(4) 0.0045(12) Uiso 1 1 d . . .
B3 B 0.0000 0.4597(17) 0.3496(6) 0.0000(15) Uiso 1 2 d S . .
B4 B 0.0000 0.541(2) 0.8756(8) 0.010(2) Uani 1 2 d S . .
O1 O 0.0000 0.2414(11) 0.4284(5) 0.0071(11) Uani 1 2 d S . .
O2 O 0.0000 0.2440(12) 0.8624(5) 0.0077(12) Uani 1 2 d S . .
O3 O 0.2958(3) -0.2217(8) 0.8480(3) 0.0064(8) Uani 1 1 d . . .
O4 O 0.4040(3) -0.6572(9) 0.8538(3) 0.0066(8) Uani 1 1 d . . .
O5 O 0.4041(3) -0.6650(8) 0.4271(3) 0.0069(8) Uani 1 1 d . . .
O6 O 0.2500 -0.6551(11) 0.7500 0.0063(11) Uani 1 2 d S . .
O7 O 0.5000 -0.3045(11) 0.7365(5) 0.0077(11) Uani 1 2 d S . .
O8 O 0.2662(3) -0.6885(8) 0.5655(3) 0.0061(8) Uani 1 1 d . . .
_cod_database_code 4000503