data_global
_chemical_name_mineral 'Paratacamite'
loop_
_publ_author_name
'Fleet M E'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 31 
_journal_year 1975
_journal_page_first 183
_journal_page_last 187
_publ_section_title
;
 The crystal structure of paratacamite, Cu2(OH)3Cl
 Sample: Substructure, with disordered oxygens
;
_database_code_amcsd 0009527
_chemical_formula_sum 'Cu2 O3 Cl'
_cell_length_a 6.827
_cell_length_b 6.827
_cell_length_c 14.041
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 566.746
_exptl_crystal_density_diffrn      3.701
_symmetry_space_group_name_H-M 'R -3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1   0.00000   0.00000   0.50000   1.00000
Cu2   0.50000   0.00000   0.00000   1.00000
O1   0.21000   0.79000   0.06500   0.76000
O2   0.19500   0.80500   0.04800   0.24000
Cl   0.00000   0.00000   0.19380   1.00000
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
Cu1 0.01132 0.01132 0.00949 0.00565 0.00000 0.00000
Cu2 0.01314 0.01105 0.01538 0.00553 0.00223 0.00109
Cl 0.01615 0.01615 0.01368 0.00808 0.00000 0.00000