data_global
_chemical_name_mineral 'Clinoatacamite'
loop_
_publ_author_name
'Wills A S'
'Henry J Y'
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_volume 20 
_journal_year 2008
_journal_page_first 472206
_journal_page_last 8
_publ_section_title
;
 On the crystal and magnetic ordering structures of clinoatacamite,
 gamma-Cu2(OD)3Cl, a proposed valence bond solid
;
_database_code_amcsd 0017751
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu2 O3 D3 Cl'
_cell_length_a 6.15175
_cell_length_b 6.81606
_cell_length_c 9.10541
_cell_angle_alpha 90
_cell_angle_beta 99.8394
_cell_angle_gamma 90
_cell_volume 376.180
_exptl_crystal_density_diffrn      3.824
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1   0.24130   0.76560   0.25141   0.01182
Cu2   0.50000   0.00000   0.00000   0.01182
Cu3   0.00000   0.00000   0.00000   0.01182
O1   0.07940   0.01920   0.22345   0.01248
O2   0.25900   0.82040   0.03972   0.01248
O3   0.30970   0.20920   0.04964   0.01248
D1   0.72018   0.68540   0.02134   0.02280
D2   0.76153   0.29200   0.02739   0.02280
D3   0.55273   0.52200   0.23068   0.02280
Cl   0.61199   0.99559   0.30733   0.01248