data_global
_chemical_name_mineral 'Pinchite'
loop_
_publ_author_name
'Hawthorne F C'
'Cooper M A'
'Sen Gupta P K'
_journal_name_full 'American Mineralogist'
_journal_volume 79 
_journal_year 1994
_journal_page_first 1199
_journal_page_last 1203
_publ_section_title
;
 The crystal structure of pinchite, Hg5Cl2O4
;
_database_code_amcsd 0001692
_chemical_formula_sum 'Hg5 Cl2 O4'
_cell_length_a 11.619
_cell_length_b 6.105
_cell_length_c 11.710
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 830.637
_exptl_crystal_density_diffrn      9.099
_symmetry_space_group_name_H-M 'I b a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-x,-y,-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   0.14050   0.21450   0.00000
Hg2   0.16180   0.50000   0.25000
Hg3   0.00000   0.00000   0.25000
Cl   0.10820   0.27500   0.50000
O   0.14400   0.19900   0.17540
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg1 0.01700 0.01710 0.01120 0.00010 0.00000 0.00000
Hg2 0.02220 0.01120 0.01530 0.00000 0.00000 -0.00250
Hg3 0.01170 0.01860 0.03790 0.00000 0.00000 0.00000
Cl 0.00880 0.02750 0.02720 0.00270 0.00000 0.00000
O 0.03000 0.01630 0.01140 -0.00660 -0.00370 0.00060