data_9009661
_chemical_name 'Chabazite-Ca'
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
 Locality: Keller, Nidda, Germany
;
_chemical_formula_sum '(Si8.52 Al3.48) O42.15 Ca1.74 H70'
_cell_length_a 9.39692
_cell_length_b 9.39692
_cell_length_c 9.39692
_cell_angle_alpha 93.866
_cell_angle_beta 93.866
_cell_angle_gamma 93.866
_cell_volume 823.834
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-z,-y'
  '-z,-x,-y'
  'y,x,z'
  'y,z,x'
  '-z,-y,-x'
  '-x,-y,-z'
  'x,z,y'
  'z,x,y'
  '-y,-x,-z'
  '-y,-z,-x'
  'z,y,x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Si   0.10480   0.32600   0.87020   0.71000   0.03500
Al   0.10480   0.32600   0.87020   0.29000   0.03500
O1   0.25670   0.74330   0.00000   1.00000   0.03300
O2   0.14550   0.85450   0.50000   1.00000   0.03200
O3   0.26190   0.26190   0.88440   1.00000   0.06900
O4   0.01160   0.01160   0.31360   1.00000   0.06100
Ca1   0.00000   0.00000   0.00000   0.10000   0.02200
Ca2   0.19650   0.19650   0.19650   0.07000   0.08000
Ca3   0.38440   0.38440   0.38440   0.03000   0.07100
Ca4   0.61670   0.61670   0.19170   0.24000   0.08000
Wat1   0.50000   0.50000   0.00000   0.85000   0.07000
Wat2   0.26640   0.26640   0.53700   0.63000   0.19000
Wat3   0.23370   0.38930   0.51160   0.46000   0.08000
Wat4   0.37440  -0.37440   0.50000   0.43000   0.07000
Wat5   0.58220   0.58220   0.49720   0.31000   0.08000
Wat6   0.24370   0.24370   0.24370   0.93000   0.07000