data_global
_chemical_name_mineral 'Agardite-(Y)'
loop_
_publ_author_name
'Morrison S M'
'Domanik K J'
'Origlieri M J'
'Downs R T'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 69 
_journal_year 2013
_journal_page_first i61
_journal_page_last i62
_publ_section_title
;
 Agardite-(Y), Cu2+6Y(AsO4)3(OH)6*3H2O
;
_database_code_amcsd 0019941
_chemical_compound_source 'Jote West mine, Pampa Larga Mining District, Copiapo, Chile'
_chemical_formula_sum 'Cu6 (Y.52 Er.02 Dy.01 Yb.01 Ho.01 Ca.43) (As2.484 P.516) O21.001 H12.002'
_cell_length_a 13.5059
_cell_length_b 13.5059
_cell_length_c 5.8903
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 930.497
_exptl_crystal_density_diffrn      3.581
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+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_occupancy
_atom_site_U_iso_or_equiv
Cu   0.41303   0.31598   0.50234   1.00000   0.01132
Y   0.66667   0.33333   0.25000   0.52000   0.00830
Er   0.66667   0.33333   0.25000   0.02000   0.00830
Dy   0.66667   0.33333   0.25000   0.01000   0.00830
Yb   0.66667   0.33333   0.25000   0.01000   0.00830
Ho   0.66667   0.33333   0.25000   0.01000   0.00830
Ca   0.66667   0.33333   0.25000   0.43000   0.00833
As   0.49505   0.15100   0.75000   0.82800   0.00864
P   0.49505   0.15100   0.75000   0.17200   0.00864
O1   0.57388   0.18198   0.51825   1.00000   0.01617
O2   0.39187   0.40074   0.25000   1.00000   0.01808
O3   0.41239   0.21229   0.75000   1.00000   0.01809
O-H4   0.36879   0.37679   0.75000   1.00000   0.01748
O-H5   0.44213   0.24557   0.25000   1.00000   0.02340
Wat1   0.13381   0.17032   0.25000   0.76800   0.22229
Wat2   0.00000   0.00000   0.50000   0.69700   1.35578
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
Cu 0.01830 0.01532 0.00424 0.01134 0.00056 0.00033
Y 0.01012 0.01012 0.00475 0.00506 0.00000 0.00000
Er 0.01012 0.01012 0.00475 0.00506 0.00000 0.00000
Dy 0.01012 0.01012 0.00475 0.00506 0.00000 0.00000
Yb 0.01012 0.01012 0.00475 0.00506 0.00000 0.00000
Ho 0.01012 0.01012 0.00475 0.00506 0.00000 0.00000
Ca 0.01012 0.01012 0.00475 0.00506 0.00000 0.00000
As 0.01157 0.00857 0.00544 0.00478 0.00000 0.00000
P 0.01157 0.00857 0.00544 0.00478 0.00000 0.00000
O1 0.01849 0.02148 0.01102 0.01185 0.00389 0.00233
O2 0.02911 0.02520 0.00878 0.02021 0.00000 0.00000
O3 0.02480 0.01971 0.01249 0.01318 0.00000 0.00000
O-H4 0.02666 0.02297 0.00889 0.01697 0.00000 0.00000
O-H5 0.04174 0.02568 0.01082 0.02290 0.00000 0.00000