# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'KHg2'
_chemical_formula_sum 'Hg2 K'

loop_
_publ_author_name
 'E. J. Duwell'
 'N. C. Baenziger'
_journal_name_full_name
;
 Acta Cristallographica
;
_journal_volume 8
_journal_year 1955
_journal_page_first 705
_journal_page_last 710
_publ_Section_title
;
 The crystal structures of KHg and KHg$_{2}$
;

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

_aflow_title 'KHg$_{2}$ Structure'
_aflow_proto 'A2B_oI12_74_h_e'
_aflow_params 'a,b/a,c/a,z_{1},y_{2},z_{2}'
_aflow_params_values '5.158858099,1.56976744188,1.70096899227,-0.047,0.56,0.663'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oI12'

_cell_length_a    5.1588580990
_cell_length_b    8.0982074811
_cell_length_c    8.7750576619
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "I 21/m 21/m 21/a"
_symmetry_Int_Tables_number 74
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y+1/2,-z
4 -x,-y+1/2,z
5 -x,-y,-z
6 -x,y,z
7 x,-y+1/2,z
8 x,y+1/2,-z
9 x+1/2,y+1/2,z+1/2
10 x+1/2,-y+1/2,-z+1/2
11 -x+1/2,y,-z+1/2
12 -x+1/2,-y,z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 -x+1/2,y+1/2,z+1/2
15 x+1/2,-y,z+1/2
16 x+1/2,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
K1  K    4 e 0.00000 0.25000 -0.04700 1.00000
Hg1 Hg   8 h 0.00000 0.56000 0.66300  1.00000
