#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101152.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_8101152
loop_
_publ_author_name
'Zürcher, Fabio'
'Wengert, Steffen'
'Nesper, Reinhard'
_publ_section_title
;
Crystal structure of barium dimagnesium dilithium disilicide, 
BaMg₂Li₂Si₂, and of barium dimagnesium dilithium digermanide, 
BaLi₂Mg₂Ge₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              503
_journal_page_last               504
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         BaMg2Li2Si2
_chemical_formula_structural     'BaMg2 Li2 Si2'
_chemical_formula_sum            'Ba Li2 Mg2 Si2'
_chemical_formula_weight         256.02
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.578(2)
_cell_length_b                   4.578(2)
_cell_length_c                   26.052(13)
_cell_measurement_temperature    293(2)
_cell_volume                     472.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.697
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               8101152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-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'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+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'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
Ba Ba 0.0000 0.0000 0.0000 0.01418(7) Uani 1 3 d S . .
Mg Mg 0.0000 0.0000 0.86439(3) 0.01347(11) Uani 1 6 d S . .
Li Li 0.0000 0.0000 0.42941(16) 0.0221(8) Uani 1 6 d S . .
Si Si 0.0000 0.0000 0.757900(18) 0.01047(9) Uani 1 6 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
Ba Mg 3.5330(19) 19_556 ?
Ba Mg 3.5330(19) . ?
Ba Si 3.5547(12) 7 ?
Ba Si 3.5547(12) 7_445 ?
Ba Si 3.5547(12) 7_455 ?
Ba Si 3.5548(12) 31_445 ?
Ba Si 3.5548(12) 31 ?
Ba Si 3.5548(12) 31_545 ?
Ba Li 3.640(3) 31 ?
Ba Li 3.640(3) 31_445 ?
Ba Li 3.640(3) 31_545 ?
Ba Li 3.640(3) 7_445 ?
Ba Li 3.640(3) 7 ?
Ba Li 3.640(3) 7_455 ?
Ba Ba 4.578(2) 1_445 ?
Ba Ba 4.578(2) 1_665 ?
Ba Ba 4.578(2) 1_655 ?
Ba Ba 4.578(2) 1_455 ?
Ba Ba 4.578(2) 1_545 ?
Ba Ba 4.578(2) 1_565 ?
Mg Si 2.7743(16) . ?
Mg Li 2.8369(19) 7 ?
Mg Li 2.8369(19) 7_445 ?
Mg Li 2.8369(19) 7_455 ?
Mg Si 2.8850(11) 31 ?
Mg Si 2.8850(11) 31_445 ?
Mg Si 2.8851(11) 31_545 ?
Mg Mg 3.0993(13) 31_445 ?
Mg Mg 3.0993(13) 31 ?
Mg Mg 3.0993(13) 31_545 ?
Mg Li 3.742(3) 25_445 ?
Mg Li 3.742(3) 25 ?
Mg Li 3.742(3) 25_455 ?
Mg Mg 4.578(2) 1_665 ?
Mg Mg 4.578(2) 1_445 ?
Mg Mg 4.578(2) 1_565 ?
Mg Mg 4.578(2) 1_655 ?
Mg Mg 4.578(2) 1_455 ?
Mg Mg 4.578(2) 1_545 ?
Li Si 2.6463(12) 25 ?
Li Si 2.6463(12) 25_445 ?
Li Si 2.6463(12) 25_455 ?
Li Mg 2.8369(19) 13_444 ?
Li Mg 2.8369(19) 13_554 ?
Li Mg 2.8370(19) 13_544 ?
Li Ba 3.640(3) 13_554 ?
Li Ba 3.640(3) 13_444 ?
Li Ba 3.640(3) 13_544 ?
Li Li 3.678(9) 19 ?
Li Mg 3.742(3) 25_445 ?
Li Mg 3.742(3) 25 ?
Li Mg 3.742(3) 25_455 ?
Li Li 4.578(2) 1_665 ?
Li Li 4.578(2) 1_445 ?
Li Li 4.578(2) 1_565 ?
Li Li 4.578(2) 1_655 ?
Li Li 4.578(2) 1_455 ?
Li Li 4.578(2) 1_545 ?
Li Si 4.633(4) 13_444 ?
Si Li 2.6463(12) 25 ?
Si Li 2.6463(12) 25_445 ?
Si Li 2.6463(12) 25_455 ?
Si Mg 2.8850(11) 31 ?
Si Mg 2.8850(11) 31_445 ?
Si Mg 2.8850(11) 31_545 ?
Si Ba 3.5549(12) 13_444 ?
Si Ba 3.5549(12) 13_554 ?
Si Ba 3.5549(12) 13_544 ?
Si Si 4.578(2) 1_665 ?
Si Si 4.578(2) 1_445 ?
Si Si 4.578(2) 1_565 ?
Si Si 4.578(2) 1_655 ?
Si Si 4.578(2) 1_455 ?
Si Si 4.578(2) 1_545 ?
Si Li 4.633(4) 7 ?
Si Li 4.633(4) 7_445 ?
Si Li 4.633(4) 7_455 ?
Si Si 4.7365(19) 31 ?
