#------------------------------------------------------------------------------
#$Date: 2018-08-10 04:16:40 +0300 (Fri, 10 Aug 2018) $
#$Revision: 209540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/16/8101619.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_8101619
loop_
_publ_author_name
'Hu, Zhang-Gui'
'Higashiyama, T.'
'Yoshimura, M.'
'Mori, Y.'
'Sasaki, T.'
_publ_section_title
;
 Redetermination of the crystal structure of dipotassium dialuminum
 borate, K₂Al₂B₂O₇, a new non-linear optical material
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              433
_journal_page_last               434
_journal_paper_doi               10.1515/ncrs-1999-0415
_journal_volume                  214
_journal_year                    1999
_chemical_formula_iupac          ' K2Al2B2O7 '
_chemical_formula_moiety         ' K2Al2B2O7 '
_chemical_formula_structural     ' K2 Al2 B2 O7 '
_chemical_formula_sum            'Al2 B2 K2 O7'
_chemical_formula_weight         265.78
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   8.5657(9)
_cell_length_b                   8.5657(9)
_cell_length_c                   8.463(2)
_cell_measurement_temperature    297
_cell_volume                     537.7(1)
_exptl_crystal_density_diffrn    2.462
_refine_ls_R_factor_gt           0.018
_refine_ls_R_factor_obs          0.018
_refine_ls_wR_factor_obs         0.060
_cod_database_code               8101619
loop_
_symmetry_equiv_pos_as_xyz
' X, Y,  Z '
' -Y, X-Y, Z '
' -X+Y, -X, Z '
' Y, X, -Z '
' -X, -X+Y, -Z '
' X-Y, -Y, -Z '
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
K1 0.30912(4) 0.0000 0.0000 1.499(5) Uani 1
K2 0.35847(4) 0.0000 0.5000 1.473(5) Uani 1
Al1 0.0000 0.0000 0.29918(5) 0.779(7) Uani 1
Al2 0.3333 0.6667 0.18278(6) 0.702(6) Uani 1
Al3 0.6667 0.3333 0.22152(6) 0.747(6) Uani 1
O1 0.15703(9) 0.21362(9) 0.2261(1) 1.45(1) Uani 1
O2 0.39833(9) 0.51554(8) 0.2524(1) 1.40(1) Uani 1
O3 0.45151(9) 0.2732(1) 0.2934(1) 1.29(1) Uani 1
O4 0.0000 0.0000 0.5000 2.62(4) Uani 1
O5 0.6667 0.3333 0.0196(2) 2.29(3) Uani 1
B1 0.3350(1) 0.3339(1) 0.2569(1) 0.830(9) Uani 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 O1 1.7546(7) no
Al2 O2 1.7475(9) no
Al3 O3 1.7557(8) no
Al1 O4 1.6995(4) no
Al2 O5 1.712(2) no
O1 B1 1.372(1) no
O2 B1 1.368(1) no
O3 B1 1.371(2) no
