data_global
_amcsd_formula_title 'Ca8.5NaAl6O18'
loop_
_publ_author_name
'Nishi F'
'Takeuchi Y'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 31 
_journal_year 1975
_journal_page_first 1169
_journal_page_last 1173
_publ_section_title
;
 The Al6O18 rings of tetrahedra in the structure of Ca8.5NaAl6O18
;
_database_code_amcsd 0017813
_chemical_formula_sum 'Ca8.5 Na Al6 O18'
_cell_length_a 10.875
_cell_length_b 10.859
_cell_length_c 15.105
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1783.774
_exptl_crystal_density_diffrn      3.029
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-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_occupancy
Ca1   0.00268   0.00196   0.51825   0.50000
Ca2  -0.00394   0.01771   0.23927   1.00000
Ca3   0.00928   0.26744   0.13313   1.00000
Ca4   0.25648   0.27066   0.25278   1.00000
Ca5   0.26267   0.24622   0.49832   0.75000
Na5   0.26267   0.24622   0.49832   0.25000
Na   0.00000   0.00000   0.00000   0.50000
Al1  -0.00482  -0.21407   0.11603   1.00000
Al2   0.23755  -0.00327   0.11292   1.00000
Al3   0.24208   0.00543  -0.10861   1.00000
O1  -0.14416  -0.13388   0.10911   1.00000
O2   0.11066  -0.10125   0.12634   1.00000
O3   0.28698  -0.02208   0.00229   1.00000
O4  -0.00730  -0.28562   0.21778   1.00000
O5   0.01956  -0.29335   0.01724   1.00000
O6   0.35529  -0.07220   0.17361   1.00000
O7   0.18863   0.14794   0.13240   1.00000
O8   0.16233  -0.12774  -0.14188   1.00000
O9   0.37170   0.06610  -0.15970   1.00000
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
Ca1 0.00773 0.00615 0.02566 0.00120 0.00058 0.00000
Ca2 0.01222 0.00771 0.00670 0.00215 0.00042 -0.00017
Ca3 0.00977 0.01069 0.00624 0.00120 -0.00100 0.00341
Ca4 0.02702 0.00783 0.00786 0.00305 -0.00724 0.00100
Ca5 0.01534 0.01362 0.01052 0.00012 0.00075 -0.00050
Na5 0.01534 0.01362 0.01052 0.00012 0.00075 -0.00050
Na 0.02151 0.05544 0.03352 -0.02321 -0.01415 0.03789
Al1 0.00653 0.00556 0.00347 -0.00126 -0.00100 -0.00033
Al2 0.00617 0.00848 0.00925 -0.00209 0.00000 0.00050
Al3 0.00503 0.00526 0.00381 -0.00096 -0.00033 -0.00299
O1 0.01588 0.01762 0.02843 0.00826 -0.00666 -0.00266
O2 0.02097 0.02760 0.01896 -0.01532 0.00657 -0.00964
O3 0.01282 0.01637 0.00659 -0.00425 0.00241 0.00224
O4 0.04757 0.01177 0.00705 0.00365 -0.00017 -0.00025
O5 0.03145 0.01219 0.00694 -0.00221 0.00283 -0.00158
O6 0.01486 0.01290 0.01375 0.00150 -0.00940 -0.00324
O7 0.01384 0.01595 0.01861 0.01005 -0.00757 -0.00241
O8 0.01510 0.00866 0.01607 -0.00251 -0.00033 -0.00573
O9 0.01366 0.00741 0.01352 -0.00526 0.00100 0.00249