# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Calomel'
_chemical_formula_sum 'Cl Hg'

loop_
_publ_author_name
 'N. J. Calos'
 'C. H. L. Kennard'
 'R. L. Davis'
_journal_name_full_name
;
 Zeitschrift f{\"u}r Kristallographie - Crystalline Materials
;
_journal_volume 187
_journal_year 1989
_journal_page_first 305
_journal_page_last 307
_publ_Section_title
;
 The structure of calomel, Hg$_{2}$Cl$_{2}$, derived from neutron powder data
;

# Found in The American Mineralogist Crystal Structure Database, 2003

_aflow_title 'Calomel (Hg$_{2}$Cl$_{2}$, $D3_{1}$) Structure'
_aflow_proto 'AB_tI8_139_e_e'
_aflow_params 'a,c/a,z_{1},z_{2}'
_aflow_params_values '4.4795,2.43451278044,0.3356,0.119'
_aflow_Strukturbericht '$D3_{1}$'
_aflow_Pearson 'tI8'

_symmetry_space_group_name_H-M "I 4/m 2/m 2/m"
_symmetry_Int_Tables_number 139
 
_cell_length_a    4.47950
_cell_length_b    4.47950
_cell_length_c    10.90540
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z
4 -x,-y,z
5 -y,-x,-z
6 -y,x,z
7 y,-x,z
8 y,x,-z
9 -x,-y,-z
10 -x,y,z
11 x,-y,z
12 x,y,-z
13 y,x,z
14 y,-x,-z
15 -y,x,-z
16 -y,-x,z
17 x+1/2,y+1/2,z+1/2
18 x+1/2,-y+1/2,-z+1/2
19 -x+1/2,y+1/2,-z+1/2
20 -x+1/2,-y+1/2,z+1/2
21 -y+1/2,-x+1/2,-z+1/2
22 -y+1/2,x+1/2,z+1/2
23 y+1/2,-x+1/2,z+1/2
24 y+1/2,x+1/2,-z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 -x+1/2,y+1/2,z+1/2
27 x+1/2,-y+1/2,z+1/2
28 x+1/2,y+1/2,-z+1/2
29 y+1/2,x+1/2,z+1/2
30 y+1/2,-x+1/2,-z+1/2
31 -y+1/2,x+1/2,-z+1/2
32 -y+1/2,-x+1/2,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
Cl1 Cl   4 e 0.00000 0.00000 0.33560 1.00000
Hg1 Hg   4 e 0.00000 0.00000 0.11900 1.00000
