data_global
_chemical_name_mineral 'Heulandite-Ca'
loop_
_publ_author_name
'Merkle A B'
'Slaughter M'
_journal_name_full 'American Mineralogist'
_journal_volume 52
_journal_year 1967
_journal_page_first 273
_journal_page_last 276
_publ_section_title
;
 The crystal structure of heulandite (Ca,Na2)[Al2Si7O18].6H2O
;
_database_code_amcsd 154
_chemical_formula_sum 'Ca (Si4.398 Al1.602) O16.002 H8.004'
_cell_length_a 17.73
_cell_length_b 17.82
_cell_length_c 7.43
_cell_angle_alpha 90.0
_cell_angle_beta 116.33
_cell_angle_gamma 90.0
_cell_volume 2103.955
_exptl_crystal_density_diffrn  2.23
_symmetry_space_group_name_H-M 'C 1 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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1   0.147  0.0  0.811  1.0
Ca2   0.435  0.0  0.147  1.0
Ca3   0.242  0.5  0.3  1.0
Si1   0.109  0.168  0.405  0.733
Al1   0.109  0.168  0.405  0.267
Si2   0.002  0.093  0.0  0.733
Al2   0.002  0.093  0.0  0.267
Si3   0.08  0.184  0.782  0.733
Al3   0.08  0.184  0.782  0.267
Si4   0.342  0.304  0.909  0.733
Al4   0.342  0.304  0.909  0.267
Si5   0.287  0.216  0.5  0.733
Al5   0.287  0.216  0.5  0.267
Si6   0.495  0.198  0.216  0.733
Al6   0.495  0.198  0.216  0.267
Si7   0.468  0.173  0.593  0.733
Al7   0.468  0.173  0.593  0.267
Si8   0.216  0.302  0.086  0.733
Al8   0.216  0.302  0.086  0.267
Si9   0.072  0.415  0.0  0.733
Al9   0.072  0.415  0.0  0.267
O1   0.983  0.0  0.947  1.0
O2   0.061  0.13  0.9  1.0
O3   0.102  0.143  0.605  1.0
O4   0.044  0.122  0.235  1.0
O5   0.292  0.338  0.018  1.0
O6   0.211  0.167  0.428  1.0
O7   0.142  0.256  0.943  1.0
O8   0.295  0.259  0.679  1.0
O9   0.084  0.247  0.314  1.0
O10   0.279  0.283  0.313  1.0
O11   0.37  0.151  0.559  1.0
O12   0.023  0.404  0.753  1.0
O13   0.081  0.5  0.044  1.0
O14   0.463  0.162  0.362  1.0
O15   0.492  0.263  0.663  1.0
O16   0.404  0.376  0.906  1.0
O17   0.02  0.38  0.117  1.0
O18   0.17  0.383  0.109  1.0
O19   0.407  0.233  0.055  1.0
Wat1   0.006  0.0  0.528  0.667
Wat2   0.294  0.5  0.038  0.667
Wat3   0.296  0.5  0.767  0.667
Wat4   0.065  0.5  0.518  0.667
Wat5   0.386  0.0  0.772  0.667
Wat6   0.209  0.0  0.601  0.667
Wat7   0.256  0.137  0.005  0.667
Wat8   0.211  0.423  0.509  0.667
Wat9   0.36  0.424  0.469  0.667
Wat10   0.389  0.0  0.404  0.667
Wat11   0.379  0.0  0.291  0.667
Wat12   0.208  0.0  0.45  0.667
Wat13   0.375  0.0  0.52  0.667
Wat14   0.222  0.172  0.109  0.667