###############################################################################
# Kobayashi, M.;Higashi, I.;Matsuda, H.;Kimura, K. (1995)
# Journal of Alloys Compd. 221, 120-124
# Rietveld analysis of Li B13 with beta-rhombohedral boron structure
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_79252-ICSD
_database_code_ICSD                79252
_audit_creation_date               1996-10-14
_chemical_name_systematic
'Lithium boride (1/13)'
_chemical_formula_structural       
'Li B12.93'
_chemical_formula_sum              
'B12.93 Li1'
_publ_section_title                
'B12.93 Li1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Alloys Compd.' 1995 221 120 124 JALCEU
loop_
_publ_author_name
Kobayashi, M.;Higashi, I.;Matsuda, H.;Kimura, K.
_cell_length_a                     10.9654(9)
_cell_length_b                     10.9654(9)
_cell_length_c                     24.0495(23)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       2504.3006
_cell_formula_units_Z              24.000
_symmetry_space_group_name_H-M     'R -3 m'
_symmetry_Int_Tables_number        166
_refine_ls_R_factor_all            0.0523
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   'x-y, -y, -z'
   2   '-x, -x+y, -z'
   3   'y, x, -z'
   4   'x-y, x, -z'
   5   'y, -x+y, -z'
   6   '-x, -y, -z'
   7   '-x+y, y, z'
   8   'x, x-y, z'
   9   '-y, -x, z'
  10   '-x+y, -x, z'
  11   '-y, x-y, z'
  12   'x, y, z'
  13   'x-y+2/3, -y+1/3, -z+1/3'
  14   '-x+2/3, -x+y+1/3, -z+1/3'
  15   'y+2/3, x+1/3, -z+1/3'
  16   'x-y+2/3, x+1/3, -z+1/3'
  17   'y+2/3, -x+y+1/3, -z+1/3'
  18   '-x+2/3, -y+1/3, -z+1/3'
  19   '-x+y+2/3, y+1/3, z+1/3'
  20   'x+2/3, x-y+1/3, z+1/3'
  21   '-y+2/3, -x+1/3, z+1/3'
  22   '-x+y+2/3, -x+1/3, z+1/3'
  23   '-y+2/3, x-y+1/3, z+1/3'
  24   'x+2/3, y+1/3, z+1/3'
  25   'x-y+1/3, -y+2/3, -z+2/3'
  26   '-x+1/3, -x+y+2/3, -z+2/3'
  27   'y+1/3, x+2/3, -z+2/3'
  28   'x-y+1/3, x+2/3, -z+2/3'
  29   'y+1/3, -x+y+2/3, -z+2/3'
  30   '-x+1/3, -y+2/3, -z+2/3'
  31   '-x+y+1/3, y+2/3, z+2/3'
  32   'x+1/3, x-y+2/3, z+2/3'
  33   '-y+1/3, -x+2/3, z+2/3'
  34   '-x+y+1/3, -x+2/3, z+2/3'
  35   '-y+1/3, x-y+2/3, z+2/3'
  36   'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
B0+     0.
Li0+     0.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
B1 B0+ 36 i 0.1732(4) 0.1711(16) 0.1770(7) 0.5 1.
B2 B0+ 36 i 0.3171(17) 0.2968(16) 0.1268(7) 0.5 1.
B3 B0+ 36 i 0.2682(21) 0.2269(22) 0.4182(7) 0.5 1.
B4 B0+ 36 i 0.2346(19) 0.2547(16) 0.3443(8) 0.5 1.
B5 B0+ 18 h 0.0548(9) -.0548(9) -.0594 0.5 1.
B6 B0+ 18 h 0.0868(11) -.0868(11) 0.0134(12) 0.5 1.
B7 B0+ 18 h 0.1110(12) 0.8890(12) 0.8889(10) 0.5 1.
B8 B0+ 18 h 0.1697(11) 0.8303(11) 0.0296(12) 0.5 1.
B9 B0+ 18 h 0.1267(13) 0.8733(13) 0.7682(10) 0.5 1.
B10 B0+ 18 h 0.1042(13) 0.8958(13) 0.7016(12) 0.5 1.
B11 B0+ 18 h 0.0553(10) -.0553(10) 0.3260(9) 0.5 1.
B12 B0+ 18 h 0.0901(14) -.0901(14) 0.4006(14) 0.5 1.
B13 B0+ 18 h 0.0581(17) -.0581(17) 0.5464(14) 1. 0.64(3)
B14 B0+ 6 c 0 0 0.3919(21) 1. 1.
B15 B0+ 3 b 0 0 0.5 1. 1.
B16 B0+ 18 h 0.0565(25) -.0565(25) 0.1182(18) 1. 0.10(3)
Li1 Li0+ 18 h 0.1935(17) 0.8065(17) 0.1880(16) 1. 1.
Li2 Li0+ 6 c 0 0 0.2162(25) 1. 1.
#End of data_79252-ICSD

