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
 Locality: synthetic
;
_chemical_formula_sum 'Na Cu2 S2 O10 H5'
_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      3.510
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_symmetry_equiv_pos_as_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
OH4 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