#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_5000233
_chemical_name_systematic          'Sodium aluminium catena-disilicate'
_chemical_name_mineral             'Jadeite'
_chemical_formula_structural       'Na Al (Si2 O6)'
_chemical_formula_analytical
;
(Na.98 Ca.02) (Al.99 Mg.01) (Si1.99 Fe.01) O6
;
_chemical_formula_sum              'Al Na O6 Si2'
_publ_section_title
;
High-temperature crystal chemistry of acmite, diopside, hedenbergite,
jadeite, spodumene, and ureyite
;
loop_
_publ_author_name
  'Cameron, M'
  'Sueno, S'
  'Prewitt, C T'
  'Papike, J J'
_journal_name_full                 'American Mineralogist'
_journal_volume                    58
_journal_year                      1973
_journal_page_first                594
_journal_page_last                 618
_cell_length_a                     9.423(1)
_cell_length_b                     8.564(1)
_cell_length_c                     5.223(1)
_cell_angle_alpha                  90
_cell_angle_beta                   107.56(1)
_cell_angle_gamma                  90
_cell_volume                       401.8
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.3
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  Si4+   4.000
  Al3+   3.000
  Na1+   1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  O1    O2-    8 f 0.1092(2) 0.0760(2) 0.1285(3) 1.  0 d
  O2    O2-    8 f 0.3611(2) 0.2633(2) 0.2932(3) 1.  0 d
  O3    O2-    8 f 0.3537(2) 0.0072(2) 0.0060(3) 1.  0 d
  Si1   Si4+   8 f 0.2906(1) 0.0933(1) 0.2277(1) 1.  0 d
  Al1   Al3+   4 e 0. 0.9058(1) 0.25 1.  0 d
  Na1   Na1+   4 e 0. 0.3005(2) 0.25 1.  0 d
_refine_ls_R_factor_all            0.036