data_global
_chemical_name_mineral 'Cancrinite'
loop_
_publ_author_name
'Lotti P'
'Gatta G D'
'Rotiroti N'
'Camara F'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 872
_journal_page_last 882
_publ_section_title
;
 High-pressure study of a natural cancrinite
 Note: P = 3.59 GPa
;
_database_code_amcsd 0019030
_chemical_compound_source 'Cameroun'
_chemical_formula_sum 'Si3 Al3 O15.64 Na3.522 Ca.438 C.88 H2'
_cell_length_a 12.386
_cell_length_b 12.386
_cell_length_c 4.954
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 658.186
_exptl_crystal_density_diffrn      2.657
_symmetry_space_group_name_H-M 'P 63'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,x,1/2+z'
  '-y,x-y,z'
  '-x,-y,1/2+z'
  '-x+y,-x,z'
  'y,-x+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
Si   0.08310   0.41120   0.73600   1.00000   0.01010
Al   0.33670   0.41240   0.73930   1.00000   0.01050
O1   0.19880   0.39770   0.63100   1.00000   0.01700
O2   0.12320   0.55560   0.69700   1.00000   0.02000
O3   0.05290   0.36640   0.04700   1.00000   0.01400
O4   0.31890   0.35810   0.06200   1.00000   0.01500
Na1   0.66667   0.33333   0.10000   0.96000   0.03800
Na2   0.87550   0.75230   0.77850   0.85400   0.02800
Ca   0.87550   0.75230   0.77850   0.14600   0.02800
C1   0.00000   0.00000   0.91000   0.42100   0.05000
OC1   0.06600   0.11900   0.86000   0.42100   0.05400
C2   0.00000   0.00000   0.68600   0.45900   0.05000
OC2   0.05700   0.12100   0.66400   0.45900   0.05400
Wat   0.30800   0.61500   0.15900   0.33333   0.03100