data_global
_chemical_name_mineral 'Elpidite'
loop_
_publ_author_name
'Cannillo E'
'Rossi G'
'Ungaretti L'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 106
_journal_page_last 109
_publ_section_title
;
 The crystal structure of elpidite
;
_database_code_amcsd 303
_chemical_formula_sum 'Zr Si6 Na2 O18 H6'
_cell_length_a 7.14
_cell_length_b 14.68
_cell_length_c 14.65
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1535.543
_exptl_crystal_density_diffrn  2.594
_symmetry_space_group_name_H-M 'P b c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,1/2+y,z'
  'x,1/2-y,-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr   0.495  0.25  0.5  2.0
Si1   0.772  0.3854  0.6462  0.00507
Si2   0.5086  0.0476  0.6413  0.00646
Si3   0.217  0.3928  0.6435  0.00621
Na1   0.4362  0.2299  0.75  0.02622
Na2   -0.0027  0.25  0.5  0.02558
O1   0.9966  0.4047  0.6392  0.01849
O2   0.7156  0.3538  0.75  0.01684
O3   0.7077  0.3099  0.5772  0.01748
O4   0.6781  0.4825  0.6277  0.01938
O5   0.5285  0.0713  0.75  0.01178
O6   0.4904  0.1405  0.5886  0.0152
O7   0.3029  0.4888  0.6119  0.00646
O8   0.2881  0.377  0.75  0.01001
O9   0.2928  0.3097  0.5823  0.01013
Wat1   0.0104  0.113  0.581  0.03306
Wat2   0.1233  0.1895  0.75  0.0385
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zr   0.00749  0.00218  0.00544  0.0  0.0  -0.00109