data_global
_chemical_name_mineral 'Natrochalcite'
loop_
_publ_author_name
'Giester G'
'Zemann J'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 179 
_journal_year 1987
_journal_page_first 431
_journal_page_last 442
_publ_section_title
;
 The crystal structure of the natrochalcite-type compounds Me+Cu2(OH)(zO4)2*H2O
 [Me+ = Na,K,Rb; z = S,Se], with special reference to the hydrogen bonds
;
_database_code_amcsd 0010968
_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   0.09107   0.00000   0.30151   1.00000
O1   0.19330   0.00000   0.19200   1.00000
O2   0.20880   0.00000   0.51810   1.00000
O3  -0.02010   0.19690   0.24420   1.00000
O-H4   0.15740   0.50000   0.07500   0.50000
Wat4   0.15740   0.50000   0.07500   0.50000
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 0.03640 0.01840 0.00000 0.00480 0.00000
Cu 0.00600 0.00620 0.00830 0.00040 0.00260 -0.00090
S 0.00550 0.00700 0.00510 0.00000 0.00220 0.00000
O1 0.01420 0.01340 0.01450 0.00000 0.01090 0.00000
O2 0.01400 0.01830 0.00560 0.00000 0.00070 0.00000
O3 0.00800 0.00770 0.01200 0.00140 0.00270 0.00010
O-H4 0.00640 0.00760 0.00730 0.00000 0.00360 0.00000
Wat4 0.00640 0.00760 0.00730 0.00000 0.00360 0.00000