data_global
_chemical_name_mineral 'Ondrusite'
loop_
_publ_author_name
'Sejkora J'
'Plasil J'
'Veselovsky F'
'Cisarova I'
'Hlousek J'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 49 
_journal_year 2011
_journal_page_first 885
_journal_page_last 897
_publ_section_title
;
 Ondrusite, CaCu4(AsO4)2(AsO3OH)2*10H2O, a new mineral species from the
 Jachymov ore district, Czech Republic: Description and crystal-structure determination
;
_database_code_amcsd 0018389
_chemical_compound_source 'Jachymov (St. Joachimsthal) ore district, Czech Republic'
_chemical_formula_sum 'Ca Cu4 As4 O26 H22'
_cell_length_a 6.439
_cell_length_b 7.999
_cell_length_c 10.849
_cell_angle_alpha 85.78
_cell_angle_beta 81.22
_cell_angle_gamma 85.05
_cell_volume 549.140
_exptl_crystal_density_diffrn      3.121
_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
Ca   0.50000   0.00000   0.00000   0.03310
Cu1   0.38910   0.36670   0.44060   0.02520
Cu2   0.89360  -0.07450   0.40596   0.02460
As1  -0.08720   0.38181   0.37135   0.02310
As2   0.41540  -0.01774   0.34141   0.02230
O1  -0.00490   0.51650   0.25470   0.03500
O2  -0.32840   0.43510   0.45410   0.02600
O3   0.09000   0.32780   0.46680   0.02200
O4  -0.12840   0.20350   0.30260   0.02800
O5   0.39350  -0.09170   0.20400   0.02700
O6   0.18370  -0.03740   0.43710   0.02300
O7   0.60610  -0.13210   0.40650   0.03000
O8   0.46680   0.18760   0.31800   0.02700
Wat1   0.98050  -0.15260   0.23690   0.03200
Wat2   0.41400   0.54580   0.23660   0.04200
Wat3   0.79800   0.10200   0.04840   0.05500
Wat4   0.32000   0.24810   0.06670   0.05600
Wat5   0.23300   0.54390   0.93370   0.05200
H1  -0.26870   0.22240   0.27850   0.05000
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
Ca 0.02900 0.03100 0.03900 0.00130 -0.00660 -0.00340
Cu1 0.01590 0.01820 0.04290 -0.00050 -0.00620 -0.00870
Cu2 0.01740 0.02040 0.03690 -0.00080 -0.00590 -0.00690
As1 0.01580 0.01680 0.03730 0.00030 -0.00540 -0.00460
As2 0.01700 0.01540 0.03540 0.00040 -0.00620 -0.00420
O1 0.03600 0.02200 0.04300 0.00500 -0.00400 -0.00100
O2 0.01500 0.02100 0.04600 -0.00800 -0.00400 -0.01800
O3 0.01400 0.02000 0.03300 0.00000 -0.00600 -0.00100
O4 0.02000 0.02500 0.04100 0.00600 -0.01200 -0.00900
O5 0.02800 0.02400 0.03000 0.00900 -0.01100 -0.01500
O6 0.02000 0.01700 0.03000 0.00000 0.00200 -0.00600
O7 0.02400 0.01600 0.05000 0.00000 -0.01400 0.00500
O8 0.03700 0.01400 0.02800 -0.00100 -0.00400 -0.00700
Wat1 0.03500 0.02100 0.04400 -0.01200 -0.00600 -0.00500
Wat2 0.03700 0.03300 0.05800 0.00400 -0.02000 -0.00500
Wat3 0.05300 0.06700 0.05000 -0.01100 -0.00900 -0.02100
Wat4 0.07600 0.03500 0.05700 0.00800 -0.01600 0.00300
Wat5 0.06200 0.04300 0.05700 0.00000 -0.03000 0.00200