data_global
_chemical_name_mineral 'Maya Blue'
loop_
_publ_author_name
'Chiari G'
'Giustetto R'
'Ricchiardi G'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 15 
_journal_year 2003
_journal_page_first 21
_journal_page_last 33
_publ_section_title
;
 Crystal structure refinements of palygorskite and Maya Blue from molecular
 modeling and powder synchrotron diffraction
 Sample: OP (3 cells+indigo)
;
_database_code_amcsd 0006958
_chemical_formula_sum 'Si12 Mg6 O43.3 C2.72 N.34 H22.92'
_cell_length_a 12.709
_cell_length_b 17.896
_cell_length_c 15.775
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3587.870
_exptl_crystal_density_diffrn      2.288
_symmetry_space_group_name_H-M 'P b m n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  'x,-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,z'
  '1/2+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
Si1   0.22300   0.91500   0.60100   1.00000
Si1*   0.72300   0.58500   0.73300   1.00000
Si1**   0.22300   0.91500   0.93400   1.00000
Si2   0.21800   0.83500   0.43700   1.00000
Si2*   0.71800   0.66500   0.89600   1.00000
Si2**   0.21800   0.83500   0.77100   1.00000
Mg2   0.00000   0.91900   0.50000   1.00000
Mg2*   0.00000   0.91900   0.83333   1.00000
Mg3   0.00000   0.84200   0.00000   1.00000
Mg3*   0.00000   0.84200   0.66667   1.00000
O-H   0.92600   0.00000   0.21800   1.00000
O-H'   0.92600   0.00000   0.55200   1.00000
O-H''   0.92600   0.00000   0.88600   1.00000
O1   0.09500   0.91200   0.59500   1.00000
O1*   0.59500   0.58800   0.73900   1.00000
O1**   0.09500   0.91200   0.92800   1.00000
O2   0.09200   0.84900   0.44100   1.00000
O2*   0.59200   0.65100   0.89200   1.00000
O2**   0.09200   0.84900   0.77500   1.00000
Wat1   0.39900   0.75200   0.29000   1.00000
Wat1*   0.39900   0.75200   0.62500   1.00000
Wat1**   0.39900   0.75200   0.95600   1.00000
O3   0.75000   0.00000   0.39200   1.00000
O3*   0.75000   0.00000   0.00000   1.00000
O3**   0.25000   0.50000   0.94100   1.00000
O4   0.25000   0.75000   0.43900   1.00000
O4*   0.75000   0.75000   0.89400   1.00000
O4**   0.25000   0.75000   0.77300   1.00000
O5   0.26500   0.87500   0.51900   1.00000
O5*   0.76500   0.62600   0.81500   1.00000
O5**   0.26500   0.87500   0.85200   1.00000
O6   0.25400   0.87000   0.35000   1.00000
O6*   0.75400   0.63000   0.98400   1.00000
O6**   0.25400   0.87000   0.68300   1.00000
WatZ1   0.50000   0.87030   0.50000   0.66000
WatZ1*   0.50000   0.87030   0.83333   0.66000
WatZ2   0.50000   0.94350   0.00000   0.66000
WatZ2*   0.50000   0.94350   0.66667   0.66000
C1   0.00400   0.50000   0.45460   0.34000
C2   0.00880   0.57470   0.40090   0.17000
C3   0.01650   0.54360   0.31310   0.34000
C4   0.02350   0.58060   0.23360   0.34000
C5   0.03000   0.53750   0.16000   0.34000
N1   0.00870   0.43670   0.40100   0.17000
Oin   0.00690   0.64130   0.42140   0.17000