data_global
_chemical_name_mineral 'Phillipsite-K'
loop_
_publ_author_name
'Gualtieri A F'
_journal_name_full 'Journal of Applied Crystallography'
_journal_volume 33 
_journal_year 2000
_journal_page_first 267
_journal_page_last 278
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
;
_database_code_amcsd 0012860
_chemical_compound_source 'Vallerano, Rome, Italy'
_chemical_formula_sum 'K1.22 Ca.78 Na.41 (Si4.8 Al3.2) O21.13 H10.26'
_cell_length_a 9.8881
_cell_length_b 14.4040
_cell_length_c 8.6848
_cell_angle_alpha 90
_cell_angle_beta 124.2711
_cell_angle_gamma 90
_cell_volume 1022.202
_exptl_crystal_density_diffrn      2.138
_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
K1   0.84280   0.25000   0.18760   0.85000   0.03700
Ca2   0.58730   0.62610   0.41480   0.18500   0.06700
K2   0.58730   0.62610   0.41480   0.18500   0.06700
Na3   0.55920   0.13780   0.40140   0.20500   0.05100
Ca3   0.55920   0.13780   0.40140   0.20500   0.05100
Si1   0.73890   0.02560   0.28240   0.60000   0.01900
Al1   0.73890   0.02560   0.28240   0.40000   0.01900
Si2   0.41070   0.14190   0.00600   0.60000   0.03100
Al2   0.41070   0.14190   0.00600   0.40000   0.03100
Si3   0.05250   0.00380   0.27490   0.60000   0.02900
Al3   0.05250   0.00380   0.27490   0.40000   0.02900
Si4   0.11490   0.13940   0.05110   0.60000   0.04100
Al4   0.11490   0.13940   0.05110   0.40000   0.04100
O1   0.13860   0.09260   0.24250   1.00000   0.02000
O2   0.66150   0.57080   0.18470   1.00000   0.03000
O3   0.60780   0.10630   0.16550   1.00000   0.06900
O4   0.03070   0.91640   0.15310   1.00000   0.01400
O5   0.89180   0.04950   0.26420   1.00000   0.06700
O6   0.30130   0.36660   0.09290   1.00000   0.07000
O7   0.81720   0.48770   0.50200   1.00000   0.03800
O8   0.56590   0.75000   0.02160   1.00000   0.03800
O9   0.05780   0.25000   0.01990   1.00000   0.03000
Wat1   0.77760   0.75000   0.52880   0.78000   0.02000
Wat2   0.18910   0.75000   0.49470   0.88000   0.06000
Wat3   0.34130   0.85890   0.17360   0.90000   0.12000
Wat4   0.44200   0.25000   0.44970   1.00000   0.04000
Wat5   0.50000   0.50000   0.50000   0.67000   0.09000