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
 Note: theoretical data
;
_database_code_amcsd 0020149
_chemical_formula_sum 'As Cu4.5 O15.25 S.5'
_cell_length_a 6.02
_cell_length_b 13.99
_cell_length_c 15.42
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.01
_cell_volume 1298.669
_exptl_crystal_density_diffrn      3.176
_symmetry_space_group_name_H-M 'P 1 1 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As1   0.87500   0.89410   0.18560   1.00000
As2   0.87500   0.92200   0.92150   1.00000
Cu1   0.87500   0.13820   0.23340   1.00000
Cu2   0.12500   0.74500   0.05160   1.00000
Cu3   0.87500   0.67330   0.87320   1.00000
Cu4   0.12500   0.07160   0.05510   0.50000
Cu5   0.37500   0.78840   0.22320   1.00000
Cu6   0.37500   0.04290   0.87010   1.00000
Cu1a   0.37500   0.13820   0.23340   1.00000
Cu2a   0.62500   0.74500   0.05160   0.50000
Cu3a   0.37500   0.67330   0.87320   1.00000
Cu4a   0.62500   0.07160   0.05510   1.00000
O1   0.12500   0.17170   0.15260   1.00000
O2   0.87500   0.91210   0.81140   1.00000
O3   0.87500   0.00810   0.13300   1.00000
O4   0.87500   0.80820   0.97320   1.00000
O5   0.12500   0.64380   0.95680   1.00000
O6   0.12500   0.83910   0.14820   1.00000
O7   0.87500   0.69600   0.12100   0.50000
O8   0.12500   0.97840   0.95340   1.00000
O9   0.87500   0.89310   0.30250   1.00000
O10   0.87500   0.29340   0.29780   1.00000
O11   0.87500   0.14100   0.98100   0.50000
O12   0.62500   0.55000   0.07000   0.50000
O13   0.62500   0.29500   0.03500   0.50000
O1a   0.62500   0.17170   0.15260   1.00000
O2a   0.37500   0.91210   0.81140   1.00000
O3a   0.37500   0.00810   0.13300   1.00000
O4a   0.37500   0.80820   0.97320   1.00000
O5a   0.62500   0.64380   0.95680   1.00000
O6a   0.62500   0.83910   0.14820   1.00000
O7a   0.37500   0.69600   0.12100   0.50000
O7ab   0.42500   0.68000   0.10000   0.50000
O7b   0.83000   0.68000   0.10000   1.00000
O8a   0.62500   0.97840   0.95340   1.00000
O9a   0.37500   0.89310   0.30250   1.00000
O10a   0.37500   0.29340   0.29780   1.00000
O11a   0.37500   0.14100   0.98100   0.50000
O11ab   0.42500   0.14500   0.03000   0.50000
O11b   0.82500   0.14500   0.03000   0.50000
OW1   0.12500   0.39800   0.05800   1.00000
OW2   0.87500   0.50500   0.83600   1.00000
OW3   0.12500   0.49800   0.17200   1.00000
OW4   0.87500   0.68380   0.31030   1.00000
OW1a   0.62500   0.39800   0.05800   0.50000
OW2a   0.37500   0.50500   0.83600   1.00000
OW3a   0.62500   0.49800   0.17200   0.50000
OW4a   0.37500   0.68380   0.31030   1.00000
S1   0.62500   0.65000   0.05500   0.50000
S2   0.62500   0.19500   0.05800   0.50000