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: S2
;
_database_code_amcsd 0006215
_chemical_compound_source 'Pamir, Tajikistan'
_chemical_formula_sum '(Ca.28 Na3.48 K.24) Al3.2 Si8.8 O24.13 (Cl.96 C.03 S.01)'
_cell_length_a 12.0541
_cell_length_b 12.0541
_cell_length_c 7.5682
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1099.670
_exptl_crystal_density_diffrn      2.582
_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   0.37024   0.29295   0.00000   0.07000   0.04250
Na   0.37024   0.29295   0.00000   0.87000   0.04250
K   0.37024   0.29295   0.00000   0.06000   0.04250
Al2   0.16238   0.41521   0.20670   0.40000   0.00990
Si1   0.16174   0.08930   0.00000   1.00000   0.00940
Si2   0.16238   0.41521   0.20670   0.60000   0.00990
O1   0.04310   0.14870   0.00000   1.00000   0.01730
O2   0.19380   0.38100   0.00000   1.00000   0.01770
O3   0.44778   0.15030   0.21600   1.00000   0.02090
O4   0.27067   0.37220   0.67320   1.00000   0.02020
Cl   0.00000   0.00000   0.50000   0.96000   0.05100
C   0.00000   0.00000   0.50000   0.03000   0.05100
O12   0.00000   0.00000   0.50000   0.03000   0.05100
O13   0.00000   0.00000   0.50000   0.03000   0.05100
O14   0.00000   0.00000   0.50000   0.03000   0.05100
S   0.00000   0.00000   0.50000   0.01000   0.05100
O15   0.00000   0.00000   0.50000   0.01000   0.05100
O16   0.00000   0.00000   0.50000   0.01000   0.05100
O17   0.00000   0.00000   0.50000   0.01000   0.05100
O18   0.00000   0.00000   0.50000   0.01000   0.05100