data_global
_chemical_name_mineral 'Harmotome'
loop_
_publ_author_name
'Rinaldi R'
'Pluth J J'
'Smith J V'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 30 
_journal_year 1974
_journal_page_first 2426
_journal_page_last 2433
_publ_section_title
;
 Zeolites of the phillipsite family. Refinement of the crystal structure of
 phillipsite and harmotome
;
_database_code_amcsd 0009519
_chemical_formula_sum 'Ba Ca.3 (Al2.48 Si5.52) O22 H12'
_cell_length_a 9.879
_cell_length_b 14.139
_cell_length_c 8.693
_cell_angle_alpha 90
_cell_angle_beta 124.81
_cell_angle_gamma 90
_cell_volume 996.944
_exptl_crystal_density_diffrn      2.450
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-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
_atom_site_U_iso_or_equiv
Ba   0.86290   0.25000   0.19441   1.00000   0.06966
Ca   0.58690   0.62860   0.47990   0.15000 ?
Al1   0.73670   0.02480   0.28400   0.31000   0.01039
Si1   0.73670   0.02480   0.28400   0.69000   0.01039
Al2   0.42140   0.14100   0.01360   0.31000   0.00975
Si2   0.42140   0.14100   0.01360   0.69000   0.00975
Al3   0.05770   0.00750   0.28980   0.31000   0.00988
Si3   0.05770   0.00750   0.28980   0.69000   0.00988
Al4   0.12160   0.13900   0.03750   0.31000   0.01077
Si4   0.12160   0.13900   0.03750   0.69000   0.01077
O1   0.10420   0.08960   0.19580   1.00000   0.03103
O2   0.64700   0.57260   0.16790   1.00000   0.02280
O3   0.61630   0.11860   0.17920   1.00000   0.02001
O4   0.00500   0.90830   0.17110   1.00000   0.02596
O5   0.90570   0.05150   0.29550   1.00000   0.01862
O6   0.31370   0.37090   0.10170   1.00000   0.02330
O7   0.78080   0.48560   0.49760   1.00000   0.02128
O8   0.58850   0.75000   0.05730   1.00000   0.02229
O9   0.06610   0.25000   0.02560   1.00000   0.02520
Wat1   0.80040   0.75000   0.48890   1.00000   0.06966
Wat2   0.11480   0.75000   0.45930   1.00000   0.06079
Wat3   0.30270   0.86280   0.13240   1.00000   0.07346
Wat4   0.46110   0.75000   0.51340   1.00000   0.59526
Wat5   0.50000   0.50000   0.50000   1.00000   0.44328
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
Ba 0.03261 0.01534 0.02577 0.00000 0.01788 0.00000
Ca 0.09763 0.14363 0.11675 -0.00996 -0.00502 0.01371
Wat1 0.06759 0.08048 0.03264 0.00000 0.01880 0.00000
Wat2 0.09137 0.03343 0.03766 0.00000 0.03134 0.00000
Wat3 0.06258 0.08544 0.04645 -0.00747 0.02883 -0.01621
Wat4 0.16021 0.80480 0.03138 0.00000 0.02256 0.00000
Wat5 0.07385 1.05243 0.17449 -0.06349 0.08649 -0.17454