data_global
_chemical_name_mineral 'Heulandite-Ca'
loop_
_publ_author_name
'Comodi P'
'Gatta G D'
'Zanazzi P F'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 13 
_journal_year 2001
_journal_page_first 497
_journal_page_last 505
_publ_section_title
;
 High-pressure structural behaviour of heulandite
 Sample: P = .0001 GPa (after compression)
;
_database_code_amcsd 0006869
_chemical_formula_sum 'Na.86 K.2 Ca1.325 Ba.015 Sr.435 (Al4.46 Si13.54) O49 H26'
_cell_length_a 17.774
_cell_length_b 17.824
_cell_length_c 7.438
_cell_angle_alpha 90
_cell_angle_beta 116.38
_cell_angle_gamma 90
_cell_volume 2111.009
_exptl_crystal_density_diffrn      2.252
_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
NaCS1   0.15430   0.00000   0.67570   0.43000   0.04400
KCS1   0.15430   0.00000   0.67570   0.10000   0.04400
CaCS1   0.15430   0.00000   0.67570   0.16250   0.04400
BaCS1   0.15430   0.00000   0.67570   0.00750   0.04400
SrCS1   0.15430   0.00000   0.67570   0.21750   0.04400
CaCS2   0.04080   0.50000   0.20030   0.50000   0.02800
AlT1   0.17960   0.16820   0.09570   0.19200   0.01420
SiT1   0.17960   0.16820   0.09570   0.80800   0.01420
SiT2   0.21090   0.40980   0.49850   0.63700   0.01430
AlT2   0.21090   0.40980   0.49850   0.36300   0.01430
SiT3   0.20880   0.19100   0.71830   0.80100   0.01380
AlT3   0.20880   0.19100   0.71830   0.19900   0.01380
SiT4   0.06430   0.29840   0.41110   0.80600   0.01450
AlT4   0.06430   0.29840   0.41110   0.19400   0.01450
SiT5   0.00000   0.21150   0.00000   0.66600   0.01650
AlT5   0.00000   0.21150   0.00000   0.33400   0.01650
O1   0.19530   0.50000   0.45000   1.00000   0.02800
O2   0.23160   0.12060   0.61160   1.00000   0.02900
O3   0.18540   0.15240   0.88550   1.00000   0.02900
O4   0.24030   0.10590   0.25660   1.00000   0.02700
O5   0.00000   0.32660   0.50000   1.00000   0.03400
O6   0.08330   0.15580   0.06260   1.00000   0.02500
O7   0.12710   0.23480   0.55420   1.00000   0.03800
O8   0.00940   0.26580   0.18630   1.00000   0.03500
O9   0.20990   0.25320   0.17560   1.00000   0.02700
O10   0.11510   0.37260   0.39750   1.00000   0.02800
Wat1   0.22230   0.50000  -0.00900   1.00000   0.04800
Wat2   0.07950   0.00000   0.87500   1.00000   0.11100
Wat3   0.07690   0.41720   0.96900   1.00000   0.06200
Wat4   0.00000   0.50000   0.50000   1.00000   0.07400
Wat5   0.00000   0.09090   0.50000   1.00000   0.21000
Wat6   0.09700   0.00000   0.29100   1.00000   0.13000