data_global
_chemical_name_mineral 'Zoisite'
loop_
_publ_author_name
'Comodi P'
'Zanazzi P F'
_journal_name_full 'American Mineralogist'
_journal_volume 82 
_journal_year 1997
_journal_page_first 61
_journal_page_last 68
_publ_section_title
;
 The pressure behavior of clinozoisite and zoisite: An X-ray
 diffraction study
 Sample: P = .001 kbar, room conditions
;
_database_code_amcsd 0001859
_chemical_formula_sum 'Ca2 Si3 Al2.88 Fe.12 O13 H'
_cell_length_a 16.212
_cell_length_b 5.555
_cell_length_c 10.034
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 903.639
_exptl_crystal_density_diffrn      3.365
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-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
Ca1   0.36680   0.25000   0.43730   1.00000 ?
Ca2   0.45180   0.25000   0.11500   1.00000 ?
Si1   0.08130   0.25000   0.10550   1.00000 ?
Si2   0.41050   0.75000   0.28240   1.00000 ?
Si3   0.16000   0.25000   0.43570   1.00000 ?
Al1   0.24970   0.99700   0.18970   1.00000 ?
Al2   0.10550   0.75000   0.30040   0.88000 ?
Fe2   0.10550   0.75000   0.30040   0.12000 ?
O1   0.13070  -0.00060   0.14530   1.00000 ?
O2   0.10110   0.01370   0.43090   1.00000 ?
O3   0.35870   0.98970   0.24500   1.00000 ?
O4   0.21930   0.75000   0.30040   1.00000 ?
O5   0.22750   0.25000   0.31190   1.00000 ?
O6   0.27180   0.75000   0.06000   1.00000 ?
O7   0.99160   0.25000   0.16390   1.00000 ?
O8   0.99600   0.75000   0.29520   1.00000 ?
O9   0.42110   0.75000   0.44310   1.00000 ?
O10   0.26820   0.25000   0.07540   1.00000 ?
H   0.26300   0.25000   0.97600   1.00000   0.05000
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
Ca1 0.00740 0.00980 0.00690 0.00000 0.00090 0.00000
Ca2 0.01250 0.01100 0.00770 0.00000 -0.00010 0.00000
Si1 0.00390 0.00430 0.00530 0.00000 -0.00060 0.00000
Si2 0.00440 0.00490 0.00510 0.00000 -0.00030 0.00000
Si3 0.00490 0.00430 0.00470 0.00000 0.00050 0.00000
Al1 0.00470 0.00400 0.00600 -0.00010 0.00020 -0.00030
Al2 0.00350 0.00610 0.00740 0.00000 -0.00050 0.00000
Fe2 0.00350 0.00610 0.00740 0.00000 -0.00050 0.00000
O1 0.00590 0.00550 0.01070 0.00030 -0.00190 -0.00030
O2 0.00730 0.00780 0.00830 -0.00190 0.00160 -0.00060
O3 0.00670 0.00420 0.01180 -0.00040 -0.00170 0.00010
O4 0.00760 0.00340 0.00820 0.00000 -0.00090 0.00000
O5 0.00620 0.00470 0.00500 0.00000 0.00100 0.00000
O6 0.00450 0.00730 0.00500 0.00000 -0.00090 0.00000
O7 0.00600 0.01000 0.01280 0.00000 0.00110 0.00000
O8 0.00800 0.01260 0.01410 0.00000 -0.00260 0.00000
O9 0.01900 0.02300 0.00730 0.00000 -0.00020 0.00000
O10 0.01300 0.00580 0.00630 0.00000 0.00140 0.00000