data_global
_chemical_name_mineral 'Parnauite'
loop_
_publ_author_name
'Mills S J'
'Kampf A R'
'McDonald A M'
'Bindi L'
'Christy A G'
'Kolitsch U'
'Favreau G'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 25 
_journal_year 2013
_journal_page_first 693
_journal_page_last 704
_publ_section_title
;
 The crystal structure of parnauite: a copper arsenate-sulphate
 with translational disorder of structural rods
;
_database_code_amcsd 0020147
_chemical_compound_source 'Majuba Hill, Nevada, USA'
_chemical_formula_sum 'Cu5 As O15 H8'
_cell_length_a 3.0113
_cell_length_b 14.259
_cell_length_c 14.932
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 641.152
_exptl_crystal_density_diffrn      3.319
_symmetry_space_group_name_H-M 'P m n 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,-y,1/2+z'
  '-x,y,z'
  '1/2-x,-y,1/2+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   0.13790   0.23370   1.00000   0.01700
Cu2   0.50000  -0.25490   0.05150   1.00000   0.02440
Cu3   0.00000  -0.32680   0.87330   1.00000   0.02220
Cu4   0.50000   0.07160   0.05480   1.00000   0.02420
Cu5   0.00000  -0.21180   0.22320   0.50000   0.04800
Cu6   0.00000   0.04230  -0.12970   0.50000   0.01800
As1   0.00000  -0.10590   0.18530   0.50000   0.02570
As2   0.00000  -0.07800  -0.07890   0.50000   0.01540
O1   0.50000   0.17210   0.15170   1.00000   0.01600
O2   0.00000  -0.08750  -0.19050   1.00000   0.02500
O3   0.00000   0.00640   0.13560   1.00000   0.02900
O4   0.00000  -0.19560  -0.02360   1.00000   0.04400
O5   0.50000  -0.35750  -0.04230   1.00000   0.02600
O6   0.50000  -0.16050   0.15110   1.00000   0.03300
O7   0.00000  -0.29800   0.11900   1.00000   0.08400
O8   0.50000  -0.01910  -0.04670   1.00000   0.02900
O9   0.00000  -0.10600   0.30020   1.00000   0.04400
O10   0.00000   0.29270   0.29700   1.00000   0.01700
O11   0.00000   0.14200  -0.02000   1.00000   0.08700
Wat1   0.00000   0.39600   0.06100   1.00000   0.12900
Wat2   0.00000  -0.50000   0.83000   1.00000   0.10900
Wat3   0.00000  -0.50300   0.17700   1.00000   0.17000
Wat4   0.00000  -0.31600   0.31000   1.00000   0.15000
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 0.00960 0.03320 0.00820 0.00000 0.00000 0.00200
Cu2 0.02280 0.03260 0.01760 0.00000 0.00000 -0.00080
Cu3 0.01500 0.03340 0.01830 0.00000 0.00000 0.00160
Cu4 0.01350 0.05100 0.00820 0.00000 0.00000 -0.00350
Cu5 0.07000 0.04700 0.02600 0.00000 0.00000 -0.00400
Cu6 0.02500 0.02800 0.00100 0.00000 0.00000 -0.00200
As1 0.02900 0.03000 0.01800 0.00000 0.00000 -0.00400
As2 0.01200 0.02200 0.01200 0.00000 0.00000 -0.00100