data_global
_chemical_name_mineral 'Papagoite'
loop_
_publ_author_name
'Groat L A'
'Hawthorne F C'
_journal_name_full 'Mineralogy and Petrology'
_journal_volume 37 
_journal_year 1987
_journal_page_first 89
_journal_page_last 96
_publ_section_title
;
 Refinement of the structure of papagoite, CaCuAlSi2O6(OH)3
 Note: U(1,1)(O3) changed from .0068 to match reported Uiso
;
_database_code_amcsd 0014616
_chemical_compound_source 'Ajo, Pima County, Arizona, USA'
_chemical_formula_sum 'Ca Cu Al Si2 O9'
_cell_length_a 12.926
_cell_length_b 11.496
_cell_length_c 4.696
_cell_angle_alpha 90
_cell_angle_beta 100.81
_cell_angle_gamma 90
_cell_volume 685.430
_exptl_crystal_density_diffrn      3.205
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-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   0.00000   0.15530   0.50000   0.01100
Cu   0.26873   0.50000   0.44610   0.00770
Al   0.25000   0.25000   0.50000   0.00510
Si   0.38740   0.13238   0.06780   0.00490
O1   0.20050   0.36970   0.22590   0.00860
O2   0.16310   0.12680   0.30730   0.00740
O3   0.42340   0.50000   0.23170   0.00800
O4   0.00000   0.31980   0.00000   0.01100
O5   0.36150   0.22090   0.30580   0.00890
O6   0.40130   0.00000   0.19310   0.01100
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 0.00490 0.00970 0.01770 0.00000 0.00060 0.00000
Cu 0.00880 0.00490 0.00810 0.00000 -0.00180 0.00000
Al 0.00470 0.00590 0.00530 0.00070 0.00220 -0.00030
Si 0.00400 0.00540 0.00560 -0.00030 0.00110 -0.00090
O1 0.01010 0.00660 0.00790 -0.00020 -0.00180 0.00000
O2 0.00870 0.00650 0.00690 -0.00010 0.00020 0.00070
O3 0.00860 0.00720 0.00770 0.00000 -0.00150 0.00000
O4 0.00730 0.01060 0.01620 0.00000 0.00450 0.00000
O5 0.00760 0.01060 0.00950 -0.00010 0.00430 -0.00330
O6 0.01350 0.00740 0.01090 0.00000 -0.00300 0.00000