data_global
_chemical_name_mineral 'Clinoatacamite'
loop_
_publ_author_name
'Malcherek T'
'Schluter J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 65 
_journal_year 2009
_journal_page_first 334
_journal_page_last 341
_publ_section_title
;
 Structures of the pseudo-trigonal polymorphs of Cu2(OH)3Cl
 Note: Sample #1
;
_database_code_amcsd 0017749
_chemical_compound_source 'Vendida mine, Sierra Gorda district, Chile'
_chemical_formula_sum 'Cu2 O3 H3 Cl'
_cell_length_a 6.1675
_cell_length_b 6.8327
_cell_length_c 9.1517
_cell_angle_alpha 90
_cell_angle_beta 99.492
_cell_angle_gamma 90
_cell_volume 380.379
_exptl_crystal_density_diffrn      3.729
_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
Cu1   0.00000   0.50000   0.50000
Cu2   0.00000   0.00000   0.00000
Cu3   0.25920   0.23666   0.74865
O1   0.30680   0.29170   0.54800
O2   0.42210   0.98220   0.77570
O3   0.25770   0.67980   0.54000
H1   0.28100   0.18100   0.48600
H2   0.55200   0.98200   0.72700
H3   0.24600   0.79500   0.47700
Cl   0.11170   0.99576   0.30678
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 0.01190 0.01310 0.00910 -0.00140 0.00050 0.00040
Cu2 0.01270 0.01130 0.01250 0.00100 0.00510 0.00000
Cu3 0.01530 0.01140 0.00970 0.00180 0.00290 0.00170
O1 0.02530 0.01380 0.01100 -0.00610 0.00540 -0.00170
O2 0.01390 0.01230 0.01250 0.00010 0.00430 -0.00050
O3 0.01600 0.01350 0.01090 0.00050 0.00260 0.00240
H1 0.02600 0.00000 0.00000 0.00000 0.00000 0.00000
H2 0.02600 0.00000 0.00000 0.00000 0.00000 0.00000
H3 0.02600 0.00000 0.00000 0.00000 0.00000 0.00000
Cl 0.01640 0.01680 0.01480 -0.00070 0.00080 0.00090