data_global
_chemical_name_mineral 'Mazzite-Mg'
loop_
_publ_author_name
'Galli E'
_journal_name_full 'Rendiconti della Societa Italiana di Mineralogia e Petrologia'
_journal_volume 31 
_journal_year 1975
_journal_page_first 599
_journal_page_last 612
_publ_section_title
;
 Crystal structure refinement of mazzite
;
_database_code_amcsd 0017692
_chemical_compound_source 'Mont Semiol, Montbrison, Loire, France'
_chemical_formula_sum 'Na.15 K1.26 Ca.53 Mg (Si13.14 Al4.86) O51.74 H31.48'
_cell_length_a 18.392
_cell_length_b 18.392
_cell_length_c 7.646
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2239.870
_exptl_crystal_density_diffrn      2.162
_symmetry_space_group_name_H-M 'P 63/m m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-y,-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
Na1   0.50000   0.00000   0.00000   0.05000 ?
K1   0.50000   0.00000   0.00000   0.42000 ?
Ca1   0.50000   0.00000   0.00000   0.03000 ?
Ca2   0.00000   0.00000   0.07200   0.22000   0.29383
Mg1   0.33333   0.66667  -0.25000   1.00000 ?
Si1   0.15840   0.49020   0.25000   0.73000 ?
Al1   0.15840   0.49020   0.25000   0.27000 ?
Si2   0.35360   0.09330   0.04440   0.73000 ?
Al2   0.35360   0.09330   0.04440   0.27000 ?
O1   0.25890   0.51780   0.25000   1.00000 ?
O2   0.42490   0.84980   0.25000   1.00000 ?
O3   0.38220   0.10040   0.25000   1.00000 ?
O4   0.43520   0.11140  -0.07210   1.00000 ?
O5   0.16140   0.32280  -0.00160   1.00000 ?
O6   0.27410   0.00000   0.00000   1.00000 ?
Wat1   0.46700   0.93400   0.66100   0.50000   0.08106
Wat2   0.33333   0.66667   0.01600   1.00000   0.05446
Wat3   0.27100   0.54200  -0.25000   0.44000   0.06839
Wat4   0.56600   0.35500   0.25000   0.44000   0.08739
Wat5   0.02800   0.14800   0.03000   0.23000   0.09752
Wat6   0.08800   0.17600   0.25000   0.89000   0.27610
Wat7   0.07600   0.15200  -0.25000   0.45000   0.39515
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
Na1 0.02442 0.03856 0.06427 0.01928 0.01234 0.02468
K1 0.02442 0.03856 0.06427 0.01928 0.01234 0.02468
Ca1 0.02442 0.03856 0.06427 0.01928 0.01234 0.02468
Mg1 0.04113 0.04113 0.02754 0.02056 0.00000 0.00000
Si1 0.01157 0.01157 0.01777 0.00643 0.00000 0.00000
Al1 0.01157 0.01157 0.01777 0.00643 0.00000 0.00000
Si2 0.01285 0.00900 0.01747 0.00514 0.00123 0.00000
Al2 0.01285 0.00900 0.01747 0.00514 0.00123 0.00000
O1 0.01799 0.02571 0.04916 0.01285 0.00000 0.00000
O2 0.01799 0.02056 0.03436 0.01028 0.00000 0.00000
O3 0.03085 0.03470 0.02310 0.02185 0.00000 0.00000
O4 0.02699 0.03213 0.03139 0.01799 0.00555 0.00494
O5 0.01799 0.02828 0.03169 0.01414 0.00247 0.00494
O6 0.02571 0.01542 0.04531 0.00771 -0.00185 -0.00370