data_global
_chemical_name_mineral 'Cornwallite'
loop_
_publ_author_name
'Arlt T'
'Armbruster T'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1999 
_journal_year 1999
_journal_page_first 468
_journal_page_last 480
_publ_section_title
;
 Single-crystal X-ray structure refinement of cornwallite, Cu5(AsO4)2(OH)4:
 A comparison with its polymorph cornubite and the (PO4)-analogue pseudomalachite
 Note: Biso for O2 and O4 switched to match calculated values
;
_database_code_amcsd 0014901
_chemical_compound_source 'Clara mine, Oberwolfach, Black Forest, Germany'
_chemical_formula_sum 'Cu5 (As1.8 P.2) O12 H4'
_cell_length_a 4.600
_cell_length_b 5.757
_cell_length_c 17.380
_cell_angle_alpha 90
_cell_angle_beta 91.87
_cell_angle_gamma 90
_cell_volume 460.015
_exptl_crystal_density_diffrn      4.727
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu1   0.00000   0.00000   0.00000   1.00000   0.01418
Cu2   0.95409   0.01993   0.41501   1.00000   0.01267
Cu3   0.00471   0.18503   0.24666   1.00000   0.01165
As   0.47804   0.41593   0.36777   0.90000   0.00912
P   0.47804   0.41593   0.36777   0.10000   0.00912
O1   0.28430   0.33720   0.44360   1.00000   0.01406
O2   0.68810   0.18690   0.34850   1.00000   0.01469
O3   0.24760   0.43440   0.28990   1.00000   0.01153
O4   0.66920   0.65660   0.37910   1.00000   0.02280
O5   0.82920   0.32000   0.01270   1.00000   0.01317
O6   0.15510   0.93670   0.31670   1.00000   0.01001
H5   0.63700   0.29700   0.01500   1.00000   0.05003
H6   0.34900   0.92400   0.32300   1.00000   0.05003
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
Cu1 0.01340 0.01230 0.01710 0.00100 0.00360 0.00290
Cu2 0.01380 0.01490 0.00920 0.00490 -0.00140 0.00070
Cu3 0.01400 0.00710 0.01340 -0.00160 -0.00640 0.00150
As 0.00750 0.01020 0.00960 0.00030 -0.00170 -0.00040
P 0.00750 0.01020 0.00960 0.00030 -0.00170 -0.00040
O1 0.01300 0.01500 0.01500 -0.00100 0.00600 0.00000
O2 0.01500 0.01600 0.01400 0.00700 0.00200 -0.00100
O3 0.01300 0.00500 0.01600 -0.00100 -0.00700 -0.00100
O4 0.02100 0.01700 0.03000 -0.00800 -0.00200 0.00000
O5 0.01000 0.01300 0.01600 -0.00200 0.00100 0.00000
O6 0.01000 0.00800 0.01100 0.00200 -0.00400 0.00100