data_global
_chemical_name_mineral 'Botallackite'
loop_
_publ_author_name
'Hawthorne F C'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 49 
_journal_year 1985
_journal_page_first 87
_journal_page_last 89
_publ_section_title
;
 Refinement of the crystal structure of botallackite
;
_database_code_amcsd 0014479
_chemical_compound_source 'Botallack mine, Cornwall, England'
_chemical_formula_sum 'Cu2 Cl O3 H3'
_cell_length_a 5.717
_cell_length_b 6.126
_cell_length_c 5.636
_cell_angle_alpha 90
_cell_angle_beta 93.07
_cell_angle_gamma 90
_cell_volume 197.103
_exptl_crystal_density_diffrn      3.598
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-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   0.49140   0.25000  -0.00530   0.00870
Cu2   0.50000   0.00000   0.50000   0.00920
Cl   0.13390   0.25000   0.29740   0.01590
O1   0.66860   0.25000   0.62490   0.01300
O2   0.64150   0.00760   0.18320   0.01300
H1   0.77600   0.25000   0.53300   0.00500
H2   0.73400   0.04200   0.16900   0.00500
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 0.01540 0.00450 0.00580 0.00000 -0.00190 0.00000
Cu2 0.01690 0.00570 0.00530 -0.00200 0.00160 -0.00120
Cl 0.01030 0.01660 0.02090 0.00000 0.00220 0.00000
O1 0.01960 0.00860 0.00990 0.00000 0.00240 0.00000
O2 0.01410 0.01000 0.01490 -0.00260 0.00340 0.00120