data_global
_chemical_name_mineral 'Rruffite'
loop_
_publ_author_name
'Yang H'
'Jenkins R A'
'Downs R T'
'Evans S H'
'Tait K T'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 49 
_journal_year 2011
_journal_page_first 877
_journal_page_last 884
_publ_section_title
;
 Rruffite, Ca2Cu(AsO4)2*2H2O, a new member of the roselite group, from Tierra Amarilla, Chile
;
_database_code_amcsd 0018388
_chemical_compound_source 'the Maria Catalina mine, Tierra Amarilla, Chile'
_chemical_formula_sum 'Ca2 Cu As2 O10 H4'
_cell_length_a 5.8618
_cell_length_b 12.7854
_cell_length_c 5.7025
_cell_angle_alpha 90
_cell_angle_beta 109.425
_cell_angle_gamma 90
_cell_volume 403.049
_exptl_crystal_density_diffrn      3.770
_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_U_iso_or_equiv
Ca   0.56418   0.12303   0.21155   0.01000
Cu   0.00000   0.00000   0.00000   0.01280
As   0.22626   0.12128   0.54652   0.00800
O1   0.23810   0.03790   0.31830   0.01190
O2   0.30180   0.05420   0.81490   0.01120
O3   0.95330   0.17490   0.48160   0.01210
O4   0.44680   0.20670   0.54960   0.01260
O5   0.82610   0.13610   0.95590   0.01120
H1   0.73100   0.14100   0.85500   0.04000
H2   0.89700   0.19700   0.98300   0.04000
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
Ca 0.00890 0.00940 0.01190 -0.00030 0.00380 -0.00100
Cu 0.01090 0.01210 0.01360 0.00010 0.00160 -0.00440
As 0.00740 0.00760 0.00840 0.00020 0.00190 -0.00010
O1 0.01020 0.01350 0.01180 -0.00060 0.00320 -0.00480
O2 0.01240 0.01040 0.01060 0.00110 0.00370 0.00260
O3 0.00830 0.01260 0.01420 0.00410 0.00200 0.00010
O4 0.01140 0.01160 0.01560 -0.00490 0.00560 -0.00240
O5 0.01120 0.00950 0.01050 -0.00090 0.00040 -0.00110