[installer2001]

hello guys
Plz give the XYZ co-ordinates of Mercuric chloride obtained from X-ray diffraction and the structure of Mercuric chloride

[AWK]

Cif file. This is an orhorombic space group. Just multiply by cystalographic x, y and z position by a, b and c, respectively

data_36171-ICSD

_audit_creation_date               107-05-27
_audit_creation_method             'generated by RETRIEVE 2.0'

_database_code_ICSD                36171

_chemical_name_systematic          'Mercury chloride'
_chemical_formula_structural       'Hg Cl2'
_chemical_formula_sum              'Cl2 Hg'

_publ_section_title               
;
Die Kristallstruktur von Bleibromid Pb Br~2~
;
loop_
_publ_author_name                 
  'Nieuwenkamp, W'
  'Bijvoet, J M'
_journal_name_full                 
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    84
_journal_year                      1932
_journal_page_first                49
_journal_page_last                 61

_cell_length_a                     5.963
_cell_length_b                     12.735
_cell_length_c                     4.423
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       335.9
_cell_formula_units_Z              4

_symmetry_space_group_name_H-M     'P m n b S'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz         
  'x,y,z'
  '1/2-x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,-y,1/2+z'
  '-x,y,z'
  '1/2+x,1/2-y,-z'
  'x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Cl1-  -1.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Hg1   Hg2+   4 c 0. 0.125 0.0625 1.  0 d
  Cl1   Cl1-   4 c 0. 0. 0.429 1.  0 d
  Cl2   Cl1-   4 c 0. 0.25 0.75 1.  0 d