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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/4/4000502.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_4000502
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_publ_section_title
;
Nonlinear Optical Crystal YxLayScz(BO3)4 (x + y + z = 4)
;
loop_
_publ_author_name
'Ning Ye'
'Michael A. Hruschka'
'Jennifer L. Stone-Sundberg'
'Gerard Aka'
'Wei Kong'
'Douglas A. Keszler'
_chemical_formula_sum                   'B4 La0.72 O12 Sc2.71 Y0.57'
_chemical_formula_weight                507.78
_chemical_absolute_configuration        unk
_symmetry_cell_setting            trigonal
_symmetry_space_group_name_H-M    'R 3 2'
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z'
'-x+y, -x, z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
_cell_length_a                          9.7739(10)
_cell_length_b                          9.7739(10)
_cell_length_c                          7.9456(14)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       120
_cell_volume                            657.34(15)
_cell_formula_units_Z                   3
_cell_measurement_temperature           298(2)
_exptl_crystal_density_diffrn           3.848
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_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_group
    _atom_site_disorder_assembly
La La 0 0 0 0.0109(3) Uani 0.72 d SP . .
Y1 Y 0 0 0 0.0109(3) Uani 0.28 d SP . .
Sc Sc -0.11989(18) -0.3333 -0.3333 0.0111(3) Uani 0.9033 d SP . .
Y2 Y -0.11989(18) -0.3333 -0.3333 0.0111(3) Uani 0.0967 d SP . .
B1 B -0.2168(10) -0.3333 0.1667 0.0125(13) Uani 1 d S . .
B2 B 0 0 0.5 0.010(2) Uani 1 d S . .
O1 O 0 -0.4086(8) 0.5 0.0221(17) Uani 1 d S . .
O2 O -0.0188(6) 0.1927(6) -0.1809(5) 0.0161(8) Uani 1 d . . .
O3 O 0 -0.1402(6) 0.5 0.0124(10) Uani 1 d S . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
La 0.0113(3) 0.0113(3) 0.0101(4) 0 0 0.00563(15)
Y1 0.0113(3) 0.0113(3) 0.0101(4) 0 0 0.00563(15)
Sc 0.0093(5) 0.0094(5) 0.0144(7) 0.0004(4) 0.00022(18) 0.0047(3)
Y2 0.0093(5) 0.0094(5) 0.0144(7) 0.0004(4) 0.00022(18) 0.0047(3)
B1 0.011(3) 0.012(4) 0.015(3) -0.005(4) -0.0025(18) 0.006(2)
B2 0.010(3) 0.010(3) 0.012(5) 0 0 0.0048(15)
O1 0.030(4) 0.015(3) 0.026(3) 0.0064(16) 0.013(3) 0.015(2)
O2 0.0120(19) 0.0173(19) 0.0150(16) 0.0009(15) -0.0011(14) 0.0044(18)
O3 0.015(3) 0.0100(16) 0.014(2) 0.0013(10) 0.003(2) 0.0076(14)