data_LiC6
_chemical_name_systematic 'Lithium carbide (1/6)'
_chemical_formula_structural 'Li C6'
_chemical_formula_sum 'C6 Li1'
_exptl_crystal_density_diffrn 2.2
_publ_section_title

;
Understanding structural changes in NMC Li-ion cells by in situ neutron
diffraction
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Power Sources' 2014 255 197 203 JPSODZ
loop_
_publ_author_name
'Dolotko, O.'
'Senyshyn, A.'
'Muehlbauer, M.J.'
'Nikolowski, K.'
'Ehrenberg, H.'
_cell_length_a 4.31613(5)
_cell_length_b 4.31613(5)
_cell_length_c 3.69986(6)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 59.69
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'P 6/m m m'
_symmetry_Int_Tables_number 191
_refine_ls_R_factor_all 0.0114
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, -z'
2 'x-y, -y, -z'
3 'y, x, -z'
4 '-x+y, -x, -z'
5 '-y, x-y, -z'
6 'x, y, -z'
7 'x, x-y, -z'
8 '-x+y, y, -z'
9 '-y, -x, -z'
10 'x-y, x, -z'
11 'y, -x+y, -z'
12 '-x, -y, -z'
13 'x, x-y, z'
14 '-x+y, y, z'
15 '-y, -x, z'
16 'x-y, x, z'
17 'y, -x+y, z'
18 '-x, -y, z'
19 '-x, -x+y, z'
20 'x-y, -y, z'
21 'y, x, z'
22 '-x+y, -x, z'
23 '-y, x-y, z'
24 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li0+ 0
C0+ 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
_atom_site_attached_hydrogens
Li1 Li0+ 1 a 0. 0. 0. 0.0038 1. 0
C1 C0+ 6 k 0. 0.3257(11) 0.5 0.0038 0.99992 0