#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004594
_chemical_name 'Andyrobertsite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 38
_journal_year 2000
_journal_page_first 817
_journal_page_last 830
_publ_section_title
;
 Highly undersaturated anions in the crystal structure of andyrobertsite -
 calcio-andyrobertsite, a doubly acid arsenate of the form
 K(Cd,Ca)[Cu5(AsO4)4{As(OH)2O2}](H2O)2
;
_chemical_formula_sum 'As5 Cu5 (Ca.428 Cd.426 Mn.146) K O22 H6'
_cell_length_a 9.8102
_cell_length_b 10.0424
_cell_length_c 9.9788
_cell_angle_alpha 90
_cell_angle_beta 101.686
_cell_angle_gamma 90
_cell_volume 962.714
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-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_Uiso_or_equiv
As1   0.18027   0.04168   0.07665   1.00000   0.00680
As2   0.18285   0.04072   0.48913   1.00000   0.00770
As3   0.63179   0.25000   0.19752   1.00000   0.01660
Cu1   0.92130   0.02668   0.23738   1.00000   0.00970
Cu2   0.92830   0.25000   0.47111   1.00000   0.01020
Cu3   0.92803   0.25000   0.01065   1.00000   0.00990
Cu4   0.33062   0.25000   0.31118   1.00000   0.00870
Ca   0.71729   0.25000   0.69496   0.42800   0.01140
Cd   0.71729   0.25000   0.69496   0.42600   0.01140
Mn   0.71729   0.25000   0.69496   0.14600   0.01140
K   0.35620   0.25000   0.82810   1.00000   0.02300
O1   0.17560   0.07790   0.91340   1.00000   0.01520
O2   0.82120   0.12280   0.88470   1.00000   0.01280
O3   0.32420   0.10820   0.17240   1.00000   0.01260
O4   0.03580   0.11070   0.12040   1.00000   0.01030
O5   0.82970   0.12070   0.56180   1.00000   0.01180
O6   0.03420   0.11200   0.40080   1.00000   0.01040
O7   0.32320   0.11010   0.44710   1.00000   0.01340
O8   0.19340   0.06300   0.65620   1.00000   0.01650
O9   0.80500   0.25000   0.21780   1.00000   0.02060
O10   0.56530   0.25000   0.33630   1.00000   0.02340
O-h   0.57330   0.11540   0.09360   1.00000   0.04230
OW   0.53260   0.10780   0.67440   1.00000   0.02020
H1   0.46500   0.11100   0.58700   1.00000   0.02000
H2   0.59400   0.03400   0.66200   1.00000   0.02000
H3   0.47900   0.09700   0.10600   1.00000   0.02000