data_global
_amcsd_formula_title 'KCu2(OH)(SeO4)2(H2O)'
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 0010971
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K Cu2 Se2 O10 H3'
_cell_length_a 9.186
_cell_length_b 6.423
_cell_length_c 7.830
_cell_angle_alpha 90
_cell_angle_beta 117.26
_cell_angle_gamma 90
_cell_volume 410.674
_exptl_crystal_density_diffrn      3.939
_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
K   0.00000   0.50000   0.50000   1.00000
Cu   0.25000   0.25000   0.00000   1.00000
Se   0.07820   0.00000   0.28821   1.00000
O1   0.19010   0.00000   0.17360   1.00000
O2   0.19540   0.00000   0.51710   1.00000
O3  -0.03730   0.21130   0.22670   1.00000
Wat4   0.15610   0.50000   0.07220   0.50000
O-h4   0.15610   0.50000   0.07220   0.50000
H   0.17300   0.50000   0.17700   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
K 0.01310 0.01820 0.01210 0.00000 0.00410 0.00000
Cu 0.00770 0.00850 0.01110 -0.00010 0.00290 -0.00060
Se 0.00680 0.00810 0.00760 0.00000 0.00270 0.00000
O1 0.01400 0.01340 0.01540 0.00000 0.01020 0.00000
O2 0.01630 0.02510 0.00830 0.00000 0.00100 0.00000
O3 0.01170 0.00900 0.01470 0.00210 0.00300 -0.00110
Wat4 0.00940 0.01080 0.01230 0.00000 0.00490 0.00000
O-h4 0.00940 0.01080 0.01230 0.00000 0.00490 0.00000