data_global
_chemical_name_mineral 'Haydeeite'
loop_
_publ_author_name
'Malcherek T'
'Schluter J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 63 
_journal_year 2007
_journal_page_first 157
_journal_page_last 160
_publ_section_title
;
 Cu3MgCl2(OH)6 and the bond-valence parameters of the OH-Cl bond
;
_database_code_amcsd 0009948
_chemical_compound_source 'Haydee mine, Salar Grande, Atacama desert, Chile'
_chemical_formula_sum 'Cu3 Mg Cl2 O6 H6'
_cell_length_a 6.2733
_cell_length_b 6.2733
_cell_length_c 5.7472
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 195.875
_exptl_crystal_density_diffrn      3.288
_symmetry_space_group_name_H-M 'P -3 m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,z'
  'y,-x+y,-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  '-x+y,y,z'
  '-x,-y,-z'
  'y,x,-z'
  '-y,x-y,z'
  'x,x-y,z'
  'x-y,x,-z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu   0.50000   0.00000   0.00000   0.01182
Mg   0.00000   0.00000   0.00000   0.00980
Cl   0.66667   0.33333   0.36355   0.01681
O   0.64810   0.82405   0.15579   0.01160
H   0.20300   0.79700   0.28300   0.02500
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
Cu 0.00846 0.00999 0.01751 0.00499 0.00094 0.00187
Mg 0.00690 0.00690 0.01560 0.00346 0.00000 0.00000
Cl 0.01819 0.01819 0.01410 0.00910 0.00000 0.00000
O 0.01140 0.01000 0.01380 0.00572 0.00090 0.00044