data_global
_chemical_name_mineral 'Antlerite'
loop_
_publ_author_name
'Vilminot S'
'Richard-Plouet M'
'Andre G'
'Swierczynski D'
'Guillot M'
'Bouree-Vigneron F'
'Drillon M'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 170 
_journal_year 2003
_journal_page_first 255
_journal_page_last 264
_publ_section_title
;
 Magnetic structure and properties of Cu3(OH)4SO4 made of triple chains of spins s=1/2,
;
_database_code_amcsd 0014031
_chemical_formula_sum 'Cu3 S O8 H4'
_cell_length_a 8.289
_cell_length_b 6.079
_cell_length_c 12.057
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 607.538
_exptl_crystal_density_diffrn      3.878
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-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   0.00472   0.25000   0.00129   0.00930
Cu2   0.28997   0.00288   0.12592   0.00950
S   0.13039   0.25000   0.36422   0.00780
O1   0.26160   0.25000   0.28290   0.01240
O2   0.19840   0.25000   0.47750   0.01470
O3   0.03130   0.04800   0.34830   0.01310
O-h1   0.28070   0.25000   0.02500   0.00960
O-h2   0.70120   0.25000   0.77820   0.01100
O-h3   0.04640   0.50670   0.10170   0.00980
H1   0.36200   0.25000   0.97800   0.07130
H2   0.27400   0.25000   0.76800   0.17000
H3   0.51200   0.03200   0.66400   0.17120
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 0.01310 0.01000 0.01010 0.00000 -0.00340 0.00000
Cu2 0.01090 0.01110 0.01150 -0.00030 -0.00220 0.00120
S 0.00910 0.01190 0.00740 0.00000 -0.00020 0.00000
O1 0.01270 0.02100 0.01470 0.00000 0.00390 0.00000
O2 0.02340 0.02170 0.00990 0.00000 -0.00610 0.00000
O3 0.01270 0.01510 0.01980 -0.00280 0.00220 -0.00210
O-h1 0.01590 0.01370 0.00960 0.00000 -0.00060 0.00000
O-h2 0.01650 0.01320 0.00910 0.00000 0.00190 0.00000
O-h3 0.01180 0.01540 0.00850 -0.00100 0.00090 0.00030