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 0020148
_chemical_compound_source 'Cap Garonne, Var, France'
_chemical_formula_sum 'Cu2.5 As.5 O6.575 H2.15'
_cell_length_a 3.0088
_cell_length_b 14.212
_cell_length_c 14.890
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 636.712
_exptl_crystal_density_diffrn      3.168
_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   0.13820   0.23290   1.00000   0.03220
Cu2   0.50000  -0.25710   0.05280   1.00000   0.04100
Cu3   0.00000  -0.32800   0.87170   1.00000   0.03800
Cu4   0.50000   0.07140   0.05590   1.00000   0.04310
Cu5   0.00000  -0.21350   0.22600   0.50000   0.06200
Cu6   0.00000   0.04010  -0.13130   0.50000   0.05100
As1   0.00000  -0.10620   0.18730   0.50000   0.04300
As2   0.00000  -0.07770  -0.07680   0.50000   0.03100
O1   0.50000   0.16400   0.14700   1.00000   0.03700
O2   0.00000  -0.08500  -0.18600   1.00000   0.03200
O3   0.00000   0.01400   0.12900   1.00000   0.03600
O4   0.00000  -0.18700  -0.01900   1.00000   0.07300
O5   0.50000  -0.35890  -0.04780   1.00000   0.01700
O6   0.50000  -0.16800   0.14800   1.00000   0.05300
O7   0.00000  -0.30900   0.12100   1.00000   0.08200
O8   0.50000  -0.02100  -0.04900   1.00000   0.03100
O9   0.00000  -0.10700   0.30300   1.00000   0.07000
O10   0.00000   0.29400   0.29800   1.00000   0.03900
O11A   0.00000   0.18500  -0.04000   0.15000   0.08000
O11B   0.00000   0.11500  -0.02000   0.85000   0.08500
Wat1   0.00000  -0.32000   0.33500   0.50000   0.12000
Wat2   0.00000   0.39300   0.05100   0.50000   0.03600
Wat3   0.00000  -0.50100   0.82300   0.15000   0.04400
Wat4A   0.00000  -0.37700   0.14600   0.15000   0.06000
Wat4B   0.00000  -0.48200   0.16300   0.35000   0.03000
Wat5   0.50000  -0.45300  -0.12000   0.50000   0.03400
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 0.01900 0.06200 0.01500 0.00000 0.00000 0.00600
Cu2 0.04300 0.05200 0.02800 0.00000 0.00000 -0.00500
Cu3 0.02500 0.07400 0.01500 0.00000 0.00000 -0.00100
Cu4 0.02300 0.09000 0.01600 0.00000 0.00000 0.00000
Cu5 0.07200 0.07300 0.04100 0.00000 0.00000 0.00600
Cu6 0.06400 0.07200 0.01600 0.00000 0.00000 -0.02300
As1 0.03700 0.07400 0.01900 0.00000 0.00000 -0.00700
As2 0.03800 0.03500 0.01900 0.00000 0.00000 -0.00300