data_global
_chemical_name_mineral 'Langite'
loop_
_publ_author_name
'Galy J'
'Jaud J'
'Pulou R'
'Sempere R'
_journal_name_full 'Bulletin de Mineralogie'
_journal_volume 107 
_journal_year 1984
_journal_page_first 641
_journal_page_last 648
_publ_section_title
;
 Structure cristalline de la langite, Cu4[SO4(OH)6H2O]*H2O
;
_database_code_amcsd 0012082
_chemical_compound_source 'Mazega, Aveyrone, France'
_chemical_formula_sum 'Cu4 S (O12 H10)'
_cell_length_a 7.118
_cell_length_b 6.034
_cell_length_c 11.209
_cell_angle_alpha 90
_cell_angle_beta 90.02
_cell_angle_gamma 90
_cell_volume 481.427
_exptl_crystal_density_diffrn      3.369
_symmetry_space_group_name_H-M 'P 1 c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1  -0.00700   0.49730   0.00220
Cu2   0.00000  -0.00810   0.00000
Cu3  -0.01570   0.24590   0.25040
Cu4  -0.00960   0.74490   0.24900
S   0.41860   0.68230   0.08230
O-H1   0.13900   0.24500   0.05920
Wat2  -0.26700  -0.75900  -0.09580
O-H3   0.11200   0.49700  -0.16130
O-H4  -0.14300  -0.25500  -0.05630
O5   0.21500   0.73200   0.09130
O-H6  -0.12600  -0.50400   0.16350
O-H7  -0.11900  -0.00900   0.15920
O-H8   0.11100   0.00600  -0.16320
O9   0.51900   0.89300   0.07900
O10   0.48000   0.55100   0.18610
O11   0.45700   0.56200  -0.02910
Wat12   0.47900   0.08100   0.30160
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 0.01514 0.00793 0.00827 0.00087 -0.00081 0.00069
Cu2 0.01745 0.00590 0.00637 -0.00239 0.00121 -0.00103
Cu3 0.01232 0.00664 0.00891 0.00000 -0.00162 -0.00034
Cu4 0.01540 0.00664 0.00891 0.00000 -0.00202 0.00034
S 0.00847 0.01660 0.01528 -0.00044 -0.00040 0.00171
O-H1 0.01335 0.01070 0.01337 0.00152 0.00243 0.00000
Wat2 0.00847 0.02306 0.02801 -0.00022 0.00121 0.00411
O-H3 0.01668 0.01217 0.00318 -0.00370 -0.00081 0.00171
O-H4 0.01412 0.00812 0.00700 -0.00044 -0.00081 0.00000
O5 0.00950 0.00461 0.01591 -0.00239 0.00323 0.00000
O-H6 0.01437 0.00332 0.01082 0.00196 0.00202 0.00137
O-H7 0.00385 0.01107 0.01018 -0.00196 0.00243 -0.00411
O-H8 0.01514 0.00719 0.01082 0.00326 -0.00283 0.00480
O9 0.02464 0.03080 0.02100 -0.01741 -0.00606 0.00857
O10 0.02105 0.02914 0.03183 0.00609 -0.00202 0.01131
O11 0.02592 0.03689 0.02037 0.00457 0.00081 -0.01199
Wat12 0.01925 0.03523 0.04583 0.00109 -0.00040 -0.00822