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: S18
;
_database_code_amcsd 0006231
_chemical_compound_source 'Royal Ontario Museum'
_chemical_formula_sum 'Ca3.72 Na.2 K.12 Si6.4 Al5.64 O47.4 Cl.03 C3.76 S.03'
_cell_length_a 12.2077
_cell_length_b 12.2077
_cell_length_c 7.5832
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1130.109
_exptl_crystal_density_diffrn      3.808
_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   0.35652   0.28101   0.00000   0.93000   0.02560
Na   0.35652   0.28101   0.00000   0.05000   0.02560
K   0.35652   0.28101   0.00000   0.03000   0.02560
Si1   0.16045   0.09249   0.00000   0.64000   0.01010
Al2   0.16045   0.09249   0.00000   0.37000   0.01010
Si2   0.15994   0.41307   0.20705   0.48000   0.01090
Al2   0.15994   0.41307   0.20705   0.52000   0.01090
O1   0.04130   0.15260   0.00000   1.00000   0.01970
O2   0.18680   0.37280   0.00000   1.00000   0.01720
O3   0.44950   0.15068   0.20580   1.00000   0.01920
O4   0.26621   0.36400   0.67410   1.00000   0.02240
O7   0.11700   0.01800   0.50000   1.00000   0.02000
O8  -0.04700   0.08600   0.50000   1.00000   0.05400
O9  -0.02100  -0.09800   0.50000   1.00000   0.04700
Cl   0.00000   0.00000   0.50000   0.03000   0.10000
C   0.01000   0.00000   0.50000   0.94000   0.03200
O12   0.01000   0.00000   0.50000   0.94000   0.03200
O13   0.01000   0.00000   0.50000   0.94000   0.03200
O14   0.01000   0.00000   0.50000   0.94000   0.03200
S   0.00000   0.00000   0.50000   0.03000   0.10000
O15   0.00000   0.00000   0.50000   0.03000   0.10000
O16   0.00000   0.00000   0.50000   0.03000   0.10000
O17   0.00000   0.00000   0.50000   0.03000   0.10000
O18   0.00000   0.00000   0.50000   0.03000   0.10000