data_global
_chemical_name_mineral 'Armstrongite'
loop_
_publ_author_name
'Kabalov Y K'
'Zubkova N V'
'Pushcharovsky D Y'
'Schneider J'
'Sapozhnikov A N'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 215 
_journal_year 2000
_journal_page_first 757
_journal_page_last 761
_publ_section_title
;
 Powder Rietveld refinement of armstrongite, CaZr[Si6O15]*3H2O
;
_database_code_amcsd 0019061
_chemical_compound_source 'granite pegmatites and alkaline granites in Mongolia'
_chemical_formula_sum '(Ca.91 Na.09) (Zr.96 Y.03 Ti.01) Si6 O18 H6'
_cell_length_a 14.018
_cell_length_b 14.133
_cell_length_c 7.840
_cell_angle_alpha 90
_cell_angle_beta 109.40
_cell_angle_gamma 90
_cell_volume 1465.044
_exptl_crystal_density_diffrn      2.683
_symmetry_space_group_name_H-M 'C 1 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-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
Ca   0.25300   0.25200   0.04000   0.91000 ?
Na   0.25300   0.25200   0.04000   0.09000 ?
Zr   0.25200   0.00000   0.00200   0.96000 ?
Y   0.25200   0.00000   0.00200   0.03000 ?
Ti   0.25200   0.00000   0.00200   0.01000 ?
Si   0.17700   0.13700   0.33500   1.00000 ?
Si(2)   0.19900   0.36700   0.34500   1.00000 ?
Si(3)   0.34000   0.36400   0.73500   1.00000 ?
Si(4)   0.33600   0.14200   0.71700   1.00000 ?
Si(5)  -0.00200   0.00500   0.30100   1.00000 ?
Si(6)   0.00800   0.49100   0.29600   1.00000 ?
O(1)   0.50000   0.47800   0.50000   1.00000   0.00127
O(2)   0.00000   0.49400   0.50000   1.00000   0.00633
O(3)   0.26800   0.11800   0.51600   1.00000   0.00633
O(4)   0.25000   0.39600   0.55300   1.00000   0.00760
O(5)   0.21200   0.10500   0.18000   1.00000   0.01013
O(6)   0.31000   0.37700   0.91300   1.00000   0.00127
O(7)   0.24200   0.41500   0.19900   1.00000   0.01773
O(8)   0.28400   0.11200   0.86100   1.00000   0.00380
O(9)   0.18200   0.25000   0.32000   1.00000   0.00671
O(10)   0.36900   0.25300   0.72100   1.00000   0.00507
O(11)   0.06400   0.10400   0.32000   1.00000   0.01520
O(12)   0.45000   0.42100   0.77700   1.00000   0.00760
O(13)   0.08500   0.40300   0.30000   1.00000   0.01520
O(14)   0.44400   0.09200   0.73600   1.00000   0.00253
O(15)  -0.09100   0.47500   0.12000   1.00000   0.01393
O(16)  -0.11400   0.02700   0.18200   1.00000   0.00507
Wat(17)   0.09800   0.24200   0.78000   1.00000   0.04813
Wat(18)   0.43000   0.22700   0.19700   1.00000   0.02786
Wat(19)   0.00000   0.32000   1.00000   1.00000   0.06206
Wat(20)   0.00000   0.17800   0.50000   1.00000   0.04053
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
Ca 0.00443 0.01113 0.09142 0.02840 0.01981 0.00106
Na 0.00443 0.01113 0.09142 0.02840 0.01981 0.00106
Zr 0.02746 0.02732 0.06649 0.00947 0.03814 0.00159
Y 0.02746 0.02732 0.06649 0.00947 0.03814 0.00159
Ti 0.02746 0.02732 0.06649 0.00947 0.03814 0.00159
Si 0.02657 0.01012 0.03047 0.00947 0.00495 0.01059
Si(2) 0.05314 0.02024 0.03601 0.00947 0.02972 0.00529
Si(3) 0.01771 0.02024 0.03878 0.00947 0.01486 -0.00106
Si(4) 0.00886 0.01012 0.05541 0.00189 0.02477 0.02118
Si(5) 0.04428 0.05060 0.02770 -0.01893 0.00495 -0.00529
Si(6) 0.01771 0.03036 0.01662 0.00947 -0.00050 0.01588