data_global
_chemical_name_mineral 'Paulingite-Ca'
loop_
_publ_author_name
'Lengauer C L'
'Giester G'
'Tillmanns E'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 61 
_journal_year 1997
_journal_page_first 591
_journal_page_last 606
_publ_section_title
;
 Mineralogical characterization of paulingite from Vinaricka Hora, Czech Republic
;
_database_code_amcsd 0014528
_chemical_compound_source 'Vinaricka Hora, Czech Republic'
_chemical_formula_sum '(Si122.64 Al45.36) O434.75 Ca10.25 Ba5.749 K9 Na.312 H197.501'
_cell_length_a 35.1231
_cell_length_b 35.1231
_cell_length_c 35.1231
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 43328.988
_exptl_crystal_density_diffrn      2.051
_symmetry_space_group_name_H-M 'I m 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'z,-x,y'
  '1/2+z,1/2-x,1/2+y'
  '-y,z,-x'
  '1/2-y,1/2+z,1/2-x'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-z,x,-y'
  '1/2-z,1/2+x,1/2-y'
  'y,-z,x'
  '1/2+y,1/2-z,1/2+x'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,-z,-y'
  '1/2+x,1/2-z,1/2-y'
  '-z,y,x'
  '1/2-z,1/2+y,1/2+x'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-x,z,y'
  '1/2-x,1/2+z,1/2+y'
  'z,-y,-x'
  '1/2+z,1/2-y,1/2-x'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,z,y'
  '1/2+x,1/2+z,1/2+y'
  '-z,-y,-x'
  '1/2-z,1/2-y,1/2-x'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-x,-z,-y'
  '1/2-x,1/2-z,1/2-y'
  'z,y,x'
  '1/2+z,1/2+y,1/2+x'
  '-y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
  'z,x,-y'
  '1/2+z,1/2+x,1/2-y'
  '-y,-z,x'
  '1/2-y,1/2-z,1/2+x'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-z,-x,y'
  '1/2-z,1/2-x,1/2+y'
  'y,z,-x'
  '1/2+y,1/2+z,1/2-x'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-z,x,y'
  '1/2-z,1/2+x,1/2+y'
  'y,-z,-x'
  '1/2+y,1/2-z,1/2-x'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'z,-x,-y'
  '1/2+z,1/2-x,1/2-y'
  '-y,z,x'
  '1/2-y,1/2+z,1/2+x'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,z,-y'
  '1/2-x,1/2+z,1/2-y'
  'z,-y,x'
  '1/2+z,1/2-y,1/2+x'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'x,-z,y'
  '1/2+x,1/2-z,1/2+y'
  '-z,y,-x'
  '1/2-z,1/2+y,1/2-x'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,-z,y'
  '1/2-x,1/2-z,1/2+y'
  'z,y,-x'
  '1/2+z,1/2+y,1/2-x'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'x,z,-y'
  '1/2+x,1/2+z,1/2-y'
  '-z,-y,x'
  '1/2-z,1/2-y,1/2+x'
  'y,x,-z'
  '1/2+y,1/2+x,1/2-z'
  '-z,-x,-y'
  '1/2-z,1/2-x,1/2-y'
  'y,z,x'
  '1/2+y,1/2+z,1/2+x'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
  'z,x,y'
  '1/2+z,1/2+x,1/2+y'
  '-y,-z,-x'
  '1/2-y,1/2-z,1/2-x'
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
SiT1   0.31415   0.25000   0.18585   0.73000   0.01540
AlT1   0.31415   0.25000   0.18585   0.27000   0.01540
SiT2   0.40239   0.25000   0.09761   0.73000   0.01680
AlT2   0.40239   0.25000   0.09761   0.27000   0.01680
SiT3   0.31326   0.24994   0.09777   0.73000   0.01640
AlT3   0.31326   0.24994   0.09777   0.27000   0.01640
SiT4   0.45599   0.10747   0.04451   0.73000   0.01820
AlT4   0.45599   0.10747   0.04451   0.27000   0.01820
SiT5   0.40182   0.17831   0.04459   0.73000   0.01750
AlT5   0.40182   0.17831   0.04459   0.27000   0.01750
SiT6   0.31241   0.17825   0.04496   0.73000   0.01640
AlT6   0.31241   0.17825   0.04496   0.27000   0.01640
SiT7   0.25946   0.10767   0.04451   0.73000   0.01490
AlT7   0.25946   0.10767   0.04451   0.27000   0.01490
SiT8   0.17112   0.10769   0.04405   0.73000   0.01680
AlT8   0.17112   0.10769   0.04405   0.27000   0.01680
O1   0.16340   0.09380   0.00000   1.00000   0.02900
O2   0.26830   0.09690   0.00000   1.00000   0.02600
O3   0.30310   0.18780   0.00000   1.00000   0.02500
O4   0.40870   0.18980   0.00000   1.00000   0.03800
O5   0.44900   0.09620   0.00000   1.00000   0.03500
O6   0.44930   0.37860   0.00000   1.00000   0.03000
O7   0.07160   0.07160   0.16130   1.00000   0.03200
O8   0.43030   0.43030   0.23150   1.00000   0.03300
O9   0.14390   0.14390   0.05470   1.00000   0.02900
O10   0.28600   0.28600   0.19610   1.00000   0.03400
O11   0.28790   0.28790   0.08880   1.00000   0.03600
O12   0.43020   0.43020   0.05360   1.00000   0.03700
O13   0.21530   0.12230   0.04980   1.00000   0.02700
O14   0.28780   0.14130   0.05920   1.00000   0.03400
O15   0.35730   0.16810   0.05280   1.00000   0.03300
O16   0.42680   0.14110   0.05720   1.00000   0.04000
O17   0.29970   0.21630   0.06850   1.00000   0.03400
O18   0.41560   0.21410   0.07060   1.00000   0.03400
O19   0.35750   0.26170   0.09020   1.00000   0.03100
O20   0.30750   0.23550   0.14170   1.00000   0.02600
Ca1   0.17896   0.17896   0.17896   1.00000   0.03790
Ba2   0.25711   0.25711   0.00000   0.75000   0.04940
K3   0.39865   0.39865   0.14379   0.75000   0.04980
Ca3   0.39865   0.39865   0.14379   0.14580   0.04980
Ba3   0.39865   0.39865   0.14379   0.10410   0.04980
Ca9   0.41910   0.28740   0.00000   0.18750   0.15000
Ca12   0.17500   0.00000   0.00000   0.75000   0.15000
Na13   0.25700   0.00000   0.00000   0.10410   0.15000
Wat1   0.14080   0.14080   0.14080   1.00000   0.08600
Wat2   0.21760   0.21760   0.21760   1.00000   0.08800
Wat3   0.20820   0.20820   0.05000   1.00000   0.07100
Wat4   0.35000   0.35000   0.19680   1.00000   0.07700
Wat5   0.35180   0.35180   0.09190   0.75000   0.07500
Wat6   0.21560   0.21560   0.13240   0.50000   0.09700
Wat7   0.14330   0.14330   0.22260   0.50000   0.09100
Wat8   0.33690   0.27370   0.00000   0.75000   0.08500
Wat14   0.41000   0.00000   0.00000   0.25000   0.19000
Wat15   0.46400   0.43300   0.14300   0.25000   0.19000
Wat20   0.45500   0.00000   0.00000   0.50000   0.19000
Wat24   0.31100   0.03000   0.00000   0.29170   0.19000
Wat17   0.06130   0.06130   0.06130   0.25000   0.10900
Wat22   0.02700   0.02700   0.12240   0.10410   0.10900
Wat23   0.03020   0.03020   0.00000   0.12500   0.10900
Wat10   0.29920   0.50000   0.00000   0.33330   0.10900
Wat11   0.35920   0.35920   0.00000   0.41670   0.10900
Wat16   0.45530   0.24650   0.02040   0.39580   0.10900
Wat19   0.45440   0.28450   0.00000   0.35420   0.10900
Wat21   0.32480   0.38560   0.02890   0.15630   0.10900

