data_global
_chemical_name_mineral 'Natrochalcite'
loop_
_publ_author_name
'Chevrier G'
'Giester G'
'Zemann J'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 206 
_journal_year 1993
_journal_page_first 7
_journal_page_last 14
_publ_section_title
;
 Neutron refinements of NaCu2(H3O2)(SO4)2 and RbCu2(H3O2)(SeO4)2:
 Variation of the hydrogen bond system in the natrochalcite-type series
;
_database_code_amcsd 0011040
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na Cu2 S2 O10 H3'
_cell_length_a 8.809
_cell_length_b 6.187
_cell_length_c 7.509
_cell_angle_alpha 90
_cell_angle_beta 118.74
_cell_angle_gamma 90
_cell_volume 358.835
_exptl_crystal_density_diffrn      3.491
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na   0.00000   0.50000   0.50000   1.00000
Cu   0.25000   0.25000   0.00000   1.00000
S   0.09090   0.00000   0.30130   1.00000
O1   0.19310   0.00000   0.19190   1.00000
O2   0.20910   0.00000   0.51770   1.00000
O3  -0.02010   0.19670   0.24400   1.00000
O-h   0.15760   0.50000   0.07540   1.00000
H1   0.01690   0.50000   0.00690   0.50000
H2   0.20700   0.50000   0.22390   1.00000
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
Na 0.01520 0.03890 0.01700 0.00000 0.00370 0.00000
Cu 0.00530 0.00520 0.00720 0.00030 0.00210 -0.00110
S 0.00480 0.00590 0.00350 0.00000 0.00120 0.00000
O1 0.01310 0.01180 0.01450 0.00000 0.01090 0.00000
O2 0.01370 0.01630 0.00480 0.00000 -0.00040 0.00000
O3 0.00730 0.00770 0.01070 0.00140 0.00200 -0.00020
O-h 0.00560 0.00690 0.00760 0.00000 0.00330 0.00000
H1 0.00720 0.01690 0.02310 0.00000 0.01020 0.00000
H2 0.02220 0.02480 0.01480 0.00000 0.00870 0.00000