data_global
_chemical_name_mineral 'Brochantite'
loop_
_publ_author_name
'Helliwell M'
'Smith J V'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 53 
_journal_year 1997
_journal_page_first 1369
_journal_page_last 1371
_publ_section_title
;
 Brochantite
;
_database_code_amcsd 0010313
_chemical_compound_source 'Socorro, New Mexico, USA'
_chemical_formula_sum 'Cu4 S O10 H6'
_cell_length_a 13.0870
_cell_length_b 9.8350
_cell_length_c 6.015
_cell_angle_alpha 90
_cell_angle_beta 103.330
_cell_angle_gamma 90
_cell_volume 753.336
_exptl_crystal_density_diffrn      3.988
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-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   0.29394   0.49030   0.52020   0.01080
Cu2   0.29794   0.49040   0.02400   0.01250
Cu3   0.11808   0.26070   0.18180   0.01000
Cu4   0.12008   0.25650   0.68480   0.01090
S   0.38750   0.19790   0.31650   0.01040
O1   0.09370   0.13130   0.41800   0.00800
O2   0.08210   0.13350   0.91800   0.01200
O3   0.16080   0.38090   0.46000   0.01000
O4   0.15510   0.38220   0.94800   0.01100
O5   0.24510   0.59450   0.24500   0.01100
O6   0.35830   0.40060   0.80300   0.01200
O7   0.27870   0.14510   0.26100   0.01400
O8   0.38280   0.34870   0.31200   0.01300
O9   0.44310   0.14930   0.14200   0.01400
O10   0.44180   0.15190   0.54500   0.01600
H1   0.02990   0.12240   0.35100   0.00900
H2   0.00320   0.16680   0.84640   0.01300
H3   0.10650   0.43790   0.39800   0.01100
H4   0.10050   0.45260   0.91850   0.01300
H5   0.18060   0.60520   0.16610   0.01200
H6   0.34940   0.31600   0.77810   0.01300
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 0.00910 0.01190 0.01130 -0.00200 0.00210 0.00030
Cu2 0.01270 0.01150 0.01330 -0.00130 0.00310 -0.00160
Cu3 0.01090 0.01010 0.00940 -0.00150 0.00300 -0.00110
Cu4 0.01240 0.01070 0.00970 -0.00190 0.00240 -0.00020
S 0.01000 0.00800 0.01300 0.00160 0.00150 -0.00120
O1 0.00300 0.00800 0.01300 0.00100 0.00400 0.00300
O2 0.01100 0.01300 0.00900 -0.00100 -0.00100 -0.00100
O4 0.01100 0.01200 0.01000 -0.00100 0.00200 -0.00100
O7 0.00900 0.02000 0.01400 -0.00200 0.00500 -0.00200
O9 0.01200 0.01900 0.01400 -0.00200 0.00700 -0.00500
O10 0.01900 0.02000 0.00800 0.00100 -0.00100 0.00400