data_global
_chemical_name_mineral 'Clinoptilolite-Ca'
loop_
_publ_author_name
'Alberti A'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 22 
_journal_year 1975
_journal_page_first 25
_journal_page_last 37
_publ_section_title
;
 The crystal structure of two clinoptilolites
;
_database_code_amcsd 0015651
_chemical_compound_source 'Agoura, California, USA'
_chemical_formula_sum 'Ca1.58 Si16.8 Al1.2 O46.9 H21.8'
_cell_length_a 17.646
_cell_length_b 17.898
_cell_length_c 7.397
_cell_angle_alpha 90
_cell_angle_beta 116.37
_cell_angle_gamma 90
_cell_volume 2093.088
_exptl_crystal_density_diffrn      2.126
_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
_atom_site_U_iso_or_equiv
Ca1   0.14180   0.00000   0.66730   0.34000 ?
Ca2   0.03820   0.50000   0.20880   0.34000 ?
Ca3   0.00000   0.00000   0.00000   0.22000   0.25964
Si1   0.17950   0.16920   0.09560   1.00000 ?
Al2   0.21170   0.41030   0.50340   0.30000 ?
Si2   0.21170   0.41030   0.50340   0.70000 ?
Si3   0.20910   0.19030   0.71530   1.00000 ?
Si4   0.06590   0.29750   0.41350   1.00000 ?
Si5   0.00000   0.21460   0.00000   1.00000 ?
O1   0.19450   0.50000   0.45540   1.00000 ?
O2   0.23460   0.12200   0.61320   1.00000 ?
O3   0.18530   0.15460   0.88450   1.00000 ?
O4   0.23550   0.10560   0.25280   1.00000 ?
O5   0.00000   0.32180   0.50000   1.00000 ?
O6   0.08090   0.16040   0.05670   1.00000 ?
O7   0.12770   0.23260   0.54610   1.00000 ?
O8   0.01230   0.26820   0.18590   1.00000 ?
O9   0.21260   0.25180   0.18420   1.00000 ?
O10   0.11760   0.37090   0.41290   1.00000 ?
Wat1   0.23320   0.50000   0.03330   1.00000   0.04306
Wat2   0.08650   0.00000   0.81330   0.49000   0.19884
Wat3   0.07920   0.41750   0.96220   0.91000   0.10259
Wat4   0.00000   0.50000   0.50000   1.00000   0.09752
Wat5   0.02260   0.08970   0.46550   0.48000   0.26470
Wat6   0.07940   0.00000   0.25700   0.68000   0.20771
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
Ca1 0.11143 0.04382 0.06764 0.00000 0.02654 0.00000
Ca2 0.01393 0.03408 0.03404 0.00000 -0.00372 0.00000
Si1 0.01140 0.01785 0.01113 0.00000 0.00584 0.00060
Al2 0.01520 0.01298 0.01380 0.00143 0.00690 0.00060
Si2 0.01520 0.01298 0.01380 0.00143 0.00690 0.00060
Si3 0.01393 0.01623 0.01001 0.00143 0.00584 0.00060
Si4 0.01140 0.01785 0.01090 0.00000 0.00584 -0.00060
Si5 0.01266 0.01947 0.01046 0.00000 0.00478 0.00000
O1 0.04052 0.01785 0.02292 0.00000 0.01327 0.00000
O2 0.03799 0.03083 0.03449 0.00000 0.02336 -0.00961
O3 0.04685 0.03570 0.02670 -0.00430 0.02495 0.00060
O4 0.03039 0.02921 0.02270 0.01003 0.00743 0.00541
O5 0.04179 0.04544 0.04250 0.00000 0.03344 0.00000
O6 0.02026 0.02434 0.03471 0.00143 0.01327 0.00120
O7 0.03166 0.04544 0.03160 0.01290 0.00265 0.00961
O8 0.03292 0.04544 0.02158 0.00143 0.00743 -0.01262
O9 0.02659 0.03246 0.03449 -0.01003 0.01486 -0.00901
O10 0.02912 0.02597 0.04161 -0.00860 0.01645 0.00060