data_global
_amcsd_formula_title 'Cs2Cu(Cr2O7)2*2H2O'
loop_
_publ_author_name
'Kolitsch U'
'Fleck M'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 18 
_journal_year 2006
_journal_page_first 471
_journal_page_last 482
_publ_section_title
;
 Third update on compounds with krohnkite-type chains: the crystal structure of
 wendwilsonite [Ca2Mg(AsO4)2*2H2O] and the new triclinic structure types of
 synthetic AgSc(CrO4)2*2H2O and M2Cu(Cr2O7)2*2H2O (M = Rb, Cs)
;
_database_code_amcsd 0007161
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cs2 Cu Cr4 O16 H4'
_cell_length_a 7.462
_cell_length_b 7.819
_cell_length_c 7.847
_cell_angle_alpha 93.19
_cell_angle_beta 99.57
_cell_angle_gamma 116.34
_cell_volume 400.230
_exptl_crystal_density_diffrn      3.308
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cs   0.28445   0.75069   0.17853   0.02897
Cu   0.00000   0.00000   0.50000   0.02125
Cr1   0.24420   0.47005   0.66857   0.01997
Cr2   0.29627   0.24521   0.15254   0.02118
O1   0.26640   0.53300   0.48160   0.04880
O2   0.15760   0.59220   0.76860   0.03800
O3   0.08510   0.23700   0.65150   0.02840
O4   0.51290   0.48110   0.21170   0.02770
O5   0.10300   0.27710   0.07450   0.03730
O6   0.26190   0.13580   0.32200   0.03180
O7   0.33770   0.11810   0.00760   0.03050
Ow8   0.18670  -0.05660   0.66980   0.02620
H1   0.30300   0.01100   0.66300   0.01200
H2   0.22000  -0.00400   0.77300   0.04700
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
Cs 0.02984 0.02810 0.03413 0.01560 0.01088 0.01217
Cu 0.02170 0.01730 0.02170 0.00840 0.00037 -0.00212
Cr1 0.02170 0.01720 0.02040 0.00893 0.00327 0.00243
Cr2 0.01890 0.01910 0.02470 0.00820 0.00437 0.00247
O1 0.06200 0.05500 0.03010 0.02520 0.01240 0.02140
O2 0.03590 0.02960 0.05380 0.02060 0.01010 -0.00320
O3 0.03050 0.01940 0.02960 0.00800 0.00380 -0.00200
O4 0.02280 0.02240 0.03490 0.00910 0.00160 0.00610
O5 0.02620 0.03850 0.04620 0.01670 0.00190 0.00130
O6 0.03760 0.02710 0.03160 0.01230 0.01540 0.00910