#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100367.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_8100367
loop_
_publ_author_name
'Roger, Jérôme'
'Jardin, Régis'
'Babizhetskyy, Volodymyr'
'Députier, Stéphanie'
'Bauer, Joseph'
'Guérin, Roland'
_publ_section_title
;
Crystal structure of yttrium borosilicide, Y₅Si₂₋ₓB₈(x = 0.13)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              173
_journal_page_last               174
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Y5 B8 Si2'
_chemical_formula_sum            'B8 Si2 Y5'
_chemical_formula_weight         587.2
_chemical_name_common            'Yttrium Borosilicide'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2234(2)
_cell_length_b                   7.2234(2)
_cell_length_c                   8.0961(3)
_cell_measurement_temperature    293(2)
_cell_volume                     422.43(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.617
_cod_original_formula_sum        'Y5 Si2 B8'
_cod_database_code               8100367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, x+1/2, -z'
'y, -x, z'
'-y, x, z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, z'
'y-1/2, x-1/2, z'
'-y-1/2, -x-1/2, z'
'-y, x, -z'
'y, -x, -z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.0000 0.0000 0.0000 0.0110(2) Uani 1 2 a d S . .
Y2 Y 0.81897(4) 0.68103(4) 0.72410(6) 0.00741(19) Uani 1 8 k d S . .
Si Si 0.3846(2) 0.1154(2) 0.0000 0.0104(6) Uani 0.935(9) 4 g d SP . .
B1 B 0.9109(8) 0.4109(8) 0.5000 0.0110(14) Uani 1 4 h d S . .
B2 B 0.6724(7) 0.4597(8) 0.5000 0.0076(9) Uani 1 8 j d S . .
B3 B 0.0000 0.0000 0.3374(10) 0.0091(13) Uani 1 4 e d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 B3 2.732(8) . ?
Y1 B3 2.732(8) 9 ?
Y1 Si1 2.9004(10) 9 ?
Y1 Si1 2.9004(10) . ?
Y1 Si1 2.9004(10) 11_655 ?
Y1 Si1 2.9004(10) 3_455 ?
Y1 Y2 3.4653(4) 1_444 ?
Y1 Y2 3.4653(4) 9_666 ?
Y1 Y2 3.4653(4) 11_654 ?
Y1 Y2 3.4653(4) 4_546 ?
Y1 Y2 3.4653(4) 3_456 ?
Y1 Y2 3.4653(4) 10_446 ?
Y2 B2 2.640(4) . ?
Y2 B2 2.640(4) 5_666 ?
Y2 B3 2.6956(16) 3_556 ?
Y2 B3 2.6956(16) 9_666 ?
Y2 B2 2.711(4) 15_656 ?
Y2 B2 2.711(4) 11_765 ?
Y2 B1 2.746(3) . ?
Y2 B1 2.746(3) 9_766 ?
Y2 B1 2.967(7) 11_765 ?
Y2 Si1 3.0518(15) 9_666 ?
Y2 Si1 3.1304(9) 11_766 ?
Y2 Si1 3.1304(9) 3_556 ?
Si1 Si1 2.358(4) 9_655 ?
Si1 Y1 2.9004(10) 3 ?
Si1 Y2 3.0518(15) 9_666 ?
Si1 Y2 3.0518(15) 2_664 ?
Si1 Y2 3.1304(9) 12_564 ?
Si1 Y2 3.1304(9) 4_646 ?
Si1 Y2 3.1304(9) 3_456 ?
Si1 Y2 3.1304(9) 11_754 ?
B3 B2 1.835(7) 3_456 ?
B3 B2 1.835(7) 13 ?
B3 B2 1.835(7) 5_556 ?
B3 B2 1.835(7) 11_655 ?
B3 Y2 2.6956(15) 10_446 ?
B3 Y2 2.6956(15) 9_666 ?
B3 Y2 2.6956(15) 4_546 ?
B3 Y2 2.6956(15) 3_456 ?
B2 B1 1.758(7) . ?
B2 B2 1.809(7) 7_565 ?
B2 B2 1.809(7) 15_656 ?
B2 B3 1.835(7) 11_665 ?
B2 B3 1.835(7) 3_556 ?
B2 Y2 2.640(4) 10_556 ?
B2 Y2 2.711(4) 4_646 ?
B2 Y2 2.711(4) 11_755 ?
B1 B2 1.758(7) 13_655 ?
B1 B1 1.821(17) 9_766 ?
B1 Y2 2.746(3) 2_765 ?
B1 Y2 2.746(3) 9_766 ?
B1 Y2 2.746(3) 10_556 ?
B1 Y2 2.967(7) 4_646 ?
B1 Y2 2.967(7) 11_755 ?
