# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'HgI2'
_chemical_formula_sum 'Hg I2'

loop_
_publ_author_name
 'M. Hostettler'
 'H. Birkedal'
 'D. Schwarzenbach'
_journal_name_full_name
;
 Acta Crystallographica Section B: Structural Science
;
_journal_volume 58
_journal_year 2002
_journal_page_first 903
_journal_page_last 913
_publ_Section_title
;
 The structure of orange HgI$_{2}$. I. Polytypic layer structure
;

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

_aflow_title 'HgI$_{2}$ Structure'
_aflow_proto 'AB2_tP12_115_j_egi'
_aflow_params 'a,c/a,z_{1},z_{2},x_{3},x_{4},z_{4}'
_aflow_params_values '8.7863400452,0.701854022742,0.0288,0.0315,0.26398,0.24918,0.24945'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP12'

_cell_length_a    8.7863400452
_cell_length_b    8.7863400452
_cell_length_c    6.1667281059
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P -4 m 2"
_symmetry_Int_Tables_number 115
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,-x,-z
4 y,x,-z
5 -x,y,z
6 x,-y,z
7 y,-x,-z
8 -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
I1  I    2 e 0.00000 0.00000 0.02880 1.00000
I2  I    2 g 0.00000 0.50000 0.03150 1.00000
I3  I    4 i 0.26398 0.26398 0.50000 1.00000
Hg1 Hg   4 j 0.24918 0.00000 0.24945 1.00000
