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: S1
;
_database_code_amcsd 0006214
_chemical_compound_source 'Pamir, Tajikistan'
_chemical_formula_sum '(Ca.2 Na3.52 K.28) Al3.12 Si8.88 O24.07 (Cl.98 C.01 S.01)'
_cell_length_a 12.0570
_cell_length_b 12.0570
_cell_length_c 7.5644
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1099.646
_exptl_crystal_density_diffrn      2.578
_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
Ca   0.37137   0.29414   0.00000   0.05000   0.04350
Na   0.37137   0.29414   0.00000   0.88000   0.04350
K   0.37137   0.29414   0.00000   0.07000   0.04350
Al2   0.16232   0.41546   0.20677   0.39000   0.01010
Si1   0.16184   0.08892   0.00000   1.00000   0.00970
Si2   0.16232   0.41546   0.20677   0.61000   0.01010
O1   0.04340   0.14850   0.00000   1.00000   0.01740
O2   0.19380   0.38150   0.00000   1.00000   0.01790
O3   0.44780   0.15019   0.21640   1.00000   0.02100
O4   0.27067   0.37263   0.67320   1.00000   0.02020
Cl   0.00000   0.00000   0.50000   0.98000   0.05220
C   0.00000   0.00000   0.50000   0.01000   0.05220
O12   0.00000   0.00000   0.50000   0.01000   0.05220
O13   0.00000   0.00000   0.50000   0.01000   0.05220
O14   0.00000   0.00000   0.50000   0.01000   0.05220
S   0.00000   0.00000   0.50000   0.01000   0.05220
O15   0.00000   0.00000   0.50000   0.01000   0.05220
O16   0.00000   0.00000   0.50000   0.01000   0.05220
O17   0.00000   0.00000   0.50000   0.01000   0.05220
O18   0.00000   0.00000   0.50000   0.01000   0.05220