data_global
_chemical_name_mineral 'Coccinite'
loop_
_publ_author_name
'Bijvoet J'
'Claassen A'
'Karssen A'
_journal_name_full 'Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen'
_journal_volume 29 
_journal_year 1926
_journal_page_first 529
_journal_page_last 546
_publ_section_title
;
 The crystal structure of red mercuric iodide
 _cod_database_code 1010063
;
_database_code_amcsd 0016999
_chemical_formula_sum 'Hg I2'
_cell_length_a 4.357
_cell_length_b 4.357
_cell_length_c 12.36
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 234.635
_exptl_crystal_density_diffrn      6.432
_symmetry_space_group_name_H-M 'P 42/n m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,1/2+z'
  'y,x,-z'
  'y,-x,-z'
  '1/2-y,1/2+x,1/2+z'
  'x,-y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2+y,1/2+x,1/2+z'
  '-y,-x,-z'
  '-y,x,-z'
  '1/2+y,1/2-x,1/2+z'
  '-x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg1   0.00000   0.00000   0.00000
I1   0.00000   0.50000   0.13900