# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'LiScI3'
_chemical_formula_sum 'I3 Li Sc'

loop_
_publ_author_name
 'A. Lachgar'
 'D. S. Dudis'
 'P. K. Dorhout'
 'J. D. Corbett'
_journal_name_full_name
;
 Inorganic Chemistry
;
_journal_volume 30
_journal_year 1991
_journal_page_first 3321
_journal_page_last 3326
_publ_Section_title
;
 Synthesis and properties of two novel line phases that contain linear scandium chains, lithium scandium iodide (LiScI$_{3}$) and sodium scandium iodide (Na$_{0.5}$ScI$_{3}$)
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'LiScI$_{3}$ Structure'
_aflow_proto 'A3BC_hP10_188_k_c_a'
_aflow_params 'a,c/a,x_{3},y_{3}'
_aflow_params_values '7.2864263258,0.928891999832,0.0041,0.32685'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP10'

_cell_length_a    7.2864263258
_cell_length_b    7.2864263258
_cell_length_c    6.7683031214
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P -6 c 2"
_symmetry_Int_Tables_number 188
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x,x-y,-z
5 -x+y,y,-z
6 -y,-x,-z
7 -x+y,-x,-z+1/2
8 x,y,-z+1/2
9 -y,x-y,-z+1/2
10 -x+y,y,z+1/2
11 -y,-x,z+1/2
12 x,x-y,z+1/2
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc1 Sc   2 a 0.00000 0.00000 0.00000 1.00000
Li1 Li   2 c 0.33333 0.66667 0.00000 1.00000
I1  I    6 k 0.00410 0.32685 0.25000 1.00000
