data_global
_chemical_name_mineral 'Scapolite'
loop_
_publ_author_name
'Sherriff B L'
'Sokolova E V'
'Kabalov Y K'
'Teertstra D K'
'Kunath-Fandrei G'
'Goetz S'
'Jager C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 36 
_journal_year 1998
_journal_page_first 1267
_journal_page_last 1283
_publ_section_title
;
 Intermediate scapolite: 29Si MAS and 26Al SATRAS NMR spectroscopy
 and Rietveld structure-refinement
 Sample: PAM-4
;
_database_code_amcsd 0005572
_chemical_formula_sum '(Na3.12 K.04 Ca.84) Si8.32 Al3.68 S.03 Cl.84 O24.24'
_cell_length_a 12.0415
_cell_length_b 12.0415
_cell_length_c 7.5809
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1099.213
_exptl_crystal_density_diffrn      2.594
_symmetry_space_group_name_H-M 'I 4/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-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
NaM   0.36880   0.29030   0.50000   0.78000   0.03926
KM   0.36880   0.29030   0.50000   0.01000   0.03926
CaM   0.36880   0.29030   0.50000   0.21000   0.03926
SiT1   0.33940   0.40970   0.00000   1.00000   0.01393
SiT2   0.66160   0.91130   0.79410   0.54000   0.02368
AlT2   0.66160   0.91130   0.79410   0.46000   0.02368
SA   0.50000   0.50000   0.50000   0.03000   0.07726
ClA   0.50000   0.50000   0.50000   0.84000   0.07726
O1   0.45720   0.35200   0.00000   1.00000   0.02026
O2   0.69140   0.87800   0.00000   1.00000   0.02153
O3   0.34970   0.94900   0.78310   1.00000   0.02280
O4   0.27250   0.37080   0.82410   1.00000   0.02533
O10   0.60000   0.51800   0.60600   0.03000   0.04433