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: MP (3 cells+indigo)
;
_database_code_amcsd 0006957
_chemical_formula_sum 'Si12 Mg6 O45.65 C2.16 N.27 H23.76'
_cell_length_a 13.410
_cell_length_b 17.891
_cell_length_c 15.740
_cell_angle_alpha 90
_cell_angle_beta 107.06
_cell_angle_gamma 90
_cell_volume 3610.149
_exptl_crystal_density_diffrn      2.331
_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_occupancy
Si1   0.71400   0.41300   0.32500   1.00000
Si1*   0.27200   0.41300   0.01300   1.00000
Si1**   0.71400   0.41300   0.65900   1.00000
Si2   0.70500   0.33333   0.49400   1.00000
Si2*   0.27300   0.33333   0.84400   1.00000
Si2**   0.70500   0.33333   0.82700   1.00000
Mg2   0.50000   0.41600   0.50000   1.00000
Mg2*   0.50000   0.41600   0.83333   1.00000
Mg3   0.50000   0.34000   0.00000   1.00000
Mg3*   0.50000   0.34000   0.66667   1.00000
O-H   0.42400   0.50000   0.53900   1.00000
O-H'   0.57100   0.50000   0.80500   1.00000
O-H''   0.42400   0.50000   0.87300   1.00000
O1   0.58700   0.41000   0.28700   1.00000
O1*   0.39900   0.41000   0.05000   1.00000
O1**   0.58700   0.41000   0.62100   1.00000
O2   0.58000   0.34700   0.46700   1.00000
O2*   0.39800   0.34700   0.87100   1.00000
O2**   0.58000   0.34700   0.80000   1.00000
Wat1   0.58400   0.24500   0.64800   1.00000
Wat1*   0.38300   0.24500   0.68600   1.00000
Wat1**   0.58400   0.24500   0.98200   1.00000
O3   0.24300   0.50000   0.00400   1.00000
O3*   0.75100   0.50000   0.67100   1.00000
O3**   0.24300   0.50000   0.67100   1.00000
O4   0.25000   0.75000   0.50000   1.00000
O4*   0.25000   0.75000   0.83333   1.00000
O4**   0.25000   0.75000   0.83333   1.00000
O5   0.74200   0.37200   0.41800   1.00000
O5*   0.23900   0.37200   0.92000   1.00000
O5**   0.74200   0.37200   0.75100   1.00000
O6   0.75400   0.36800   0.58900   1.00000
O6*   0.22800   0.36800   0.74900   1.00000
O6**   0.75400   0.36800   0.92200   1.00000
WatZ1   0.50000   0.15500   0.50000   0.73000
WatZ1*   0.50000   0.15500   0.83333   0.73000
WatZ2   0.50000   0.08400   0.00000   0.73000
WatZ2*   0.50000   0.08400   0.66667   0.73000
C1   0.00170   0.50000   0.45490   0.27000
C2   0.00360   0.57470   0.40130   0.13500
C3   0.00680   0.54360   0.31400   0.27000
C4   0.00970   0.58060   0.23490   0.27000
C5   0.01240   0.53760   0.16160   0.27000
N1   0.00360   0.43670   0.40140   0.13500
Oin   0.00290   0.64130   0.42180   0.13500