# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'KNiCl3'
_chemical_formula_sum 'Cl3 K Ni'

loop_
_publ_author_name
 'D. Visser'
 'G. C. Verschoor'
 'D. J. W. {IJdo}'
_journal_name_full_name
;
 Acta Crystallographica Section B: Structural Science
;
_journal_volume 36
_journal_year 1980
_journal_page_first 28
_journal_page_last 34
_publ_Section_title
;
 The structure of KNiCl$_{3}$ at room temperature
;

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

_aflow_title 'KNiCl$_{3}$ (Room-temperature) Structure'
_aflow_proto 'A3BC_hP30_185_cd_c_ab'
_aflow_params 'a,c/a,z_{1},z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},y_{5},z_{5}'
_aflow_params_values '11.795090915,0.502416278086,0.0,0.377,0.1598,0.2396,0.6647,0.1706,0.1732,0.5056,0.1148'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP30'

_cell_length_a    11.7950909150
_cell_length_b    11.7950909150
_cell_length_c    5.9260456772
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P 63 c m"
_symmetry_Int_Tables_number 185
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,z+1/2
3 -y,x-y,z
4 -x,-y,z+1/2
5 -x+y,-x,z
6 y,-x+y,z+1/2
7 -x+y,y,z+1/2
8 -x,-x+y,z
9 -y,-x,z+1/2
10 x-y,-y,z
11 x,x-y,z+1/2
12 y,x,z
 
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
Ni1 Ni   2 a 0.00000 0.00000 0.00000 1.00000
Ni2 Ni   4 b 0.33333 0.66667 0.37700 1.00000
Cl1 Cl   6 c 0.15980 0.00000 0.23960 1.00000
K1  K    6 c 0.66470 0.00000 0.17060 1.00000
Cl2 Cl  12 d 0.17320 0.50560 0.11480 1.00000
