data_global
_chemical_name_mineral 'Scapolite'
loop_
_publ_author_name
'Sokolova E'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 46 
_journal_year 2008
_journal_page_first 1527
_journal_page_last 1554
_publ_section_title
;
 The crystal chemistry of the scapolite-group minerals. I. crystal structure and
 long-range order
 Note: S15
;
_database_code_amcsd 0006228
_chemical_compound_source 'Sluydyanka, Russia'
_chemical_formula_sum '(Na.88 Ca3.08 K.04) (Al5.12 Si6.88) O53.44 Cl.02 C2.76 S.29'
_cell_length_a 12.1674
_cell_length_b 12.1674
_cell_length_c 7.5779
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1121.875
_exptl_crystal_density_diffrn      4.070
_symmetry_space_group_name_H-M 'P 42/n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,1/2-x,1/2-z'
  '-y,1/2+x,1/2+z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  '1/2-y,x,1/2-z'
  '1/2+y,-x,1/2+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
Na   0.10789   0.03277   0.74730   0.22000   0.02510
Ca   0.10789   0.03277   0.74730   0.77000   0.02510
K   0.10789   0.03277   0.74730   0.01000   0.02510
Al1   0.58924   0.65822   0.74950   0.26000   0.00960
Si1   0.58924   0.65822   0.74950   0.74000   0.00960
Si2   0.90941   0.16380   0.54390   0.40000   0.01110
Al2   0.90941   0.16380   0.54390   0.60000   0.01110
Si3   0.66248   0.08902   0.45780   0.58000   0.01010
Al3   0.66248   0.08902   0.45780   0.42000   0.01010
O1   0.70850   0.59870   0.75040   1.00000   0.01730
O2   0.93650   0.12270   0.75250   1.00000   0.01650
O3   0.59980   0.19790   0.54480   1.00000   0.01960
O4   0.79890   0.09920   0.45790   1.00000   0.01930
O5   0.61530   0.98380   0.92250   1.00000   0.02200
O6   0.51780   0.61600   0.92390   1.00000   0.02210
Cl   0.25000   0.25000   0.75000   0.02000   0.01800
C   0.26800   0.25000   0.75300   0.69000   0.03400
O12   0.26800   0.25000   0.75300   0.69000   0.03400
O13   0.26800   0.25000   0.75300   0.69000   0.03400
O14   0.26800   0.25000   0.75300   0.69000   0.03400
S   0.25000   0.25000   0.75000   0.29000   0.01800
O15   0.25000   0.25000   0.75000   0.29000   0.01800
O16   0.25000   0.25000   0.75000   0.29000   0.01800
O17   0.25000   0.25000   0.75000   0.29000   0.01800
O18   0.25000   0.25000   0.75000   0.29000   0.01800
O7   0.37400   0.26700   0.73800   1.00000   0.04600
O8   0.20800   0.33800   0.74400   1.00000   0.06500
O9   0.23400   0.15200   0.74200   1.00000   0.05000
O10   0.34900   0.27100   0.84700   1.00000   0.04100
O11   0.34400   0.26400   0.64000   1.00000   0.03100