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 = 0.0001 GPa (P-AIR)
;
_database_code_amcsd 0019024
_chemical_compound_source 'Cameroun'
_chemical_formula_sum 'Si3 Al3 O15.64 Na3.522 Ca.438 C.88 H2'
_cell_length_a 12.5976
_cell_length_b 12.5976
_cell_length_c 5.1168
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 703.242
_exptl_crystal_density_diffrn      2.487
_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   0.08267   0.41096   0.73380   1.00000   0.00900
Al   0.33709   0.41224   0.73420   1.00000   0.00870
O1   0.20140   0.40430   0.64190   1.00000   0.01550
O2   0.11450   0.55070   0.71090   1.00000   0.01980
O3   0.04430   0.35880   0.02760   1.00000   0.01640
O4   0.32120   0.35080   0.04420   1.00000   0.01480
Na1   0.66667   0.33333   0.11590   0.96000   0.02940
Na2   0.87420   0.75160   0.77640   0.85400   0.02870
Ca   0.87420   0.75160   0.77640   0.14600   0.02870
C1   0.00000   0.00000   0.91400   0.42100   0.04800
OC1   0.05620   0.11840   0.88800   0.42100   0.05200
C2   0.00000   0.00000   0.64900   0.45900   0.02100
OC2   0.06390   0.11960   0.66400   0.45900   0.03000
Wat   0.31500   0.61710   0.17100   0.33333   0.04800