data_global
_chemical_name_mineral 'Armenite'
loop_
_publ_author_name
'Armbruster T'
'Czank M'
_journal_name_full 'American Mineralogist'
_journal_volume 77 
_journal_year 1992
_journal_page_first 422
_journal_page_last 430
_publ_section_title
;
 H2O ordering and superstructures in armenite, BaCa2Al6Si9O30.2H2O: A
 single-crystal X-ray and TEM study
 sample from Remigny, Quebec, Canada
;
_database_code_amcsd 0001458
_chemical_formula_sum 'Ba Ca2 Al6 Si9 (O32 H4)'
_cell_length_a 13.874
_cell_length_b 18.660
_cell_length_c 10.697
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2769.334
_exptl_crystal_density_diffrn      2.754
_symmetry_space_group_name_H-M 'P n n a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,1/2+y,1/2+z'
  'x,1/2-y,1/2-z'
  '1/2+x,y,-z'
  '1/2-x,-y,z'
  '-x,-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
BaC   0.25000   0.00000   0.00520   1.00000 ?
CaA   0.27140  -0.16790  -0.49900   1.00000 ?
Al11   0.75000   0.00000   0.49770   1.00000   0.00988
Si12   0.24610   0.75000   0.75000   0.50000   0.00760
Al12   0.24610   0.75000   0.75000   0.50000   0.00760
Si13   0.24560   0.75000   0.25000   0.50000   0.01267
Al13   0.24560   0.75000   0.25000   0.50000   0.01267
Si21   0.11610  -0.04350  -0.29140   1.00000   0.00975
Si22   0.38790   0.12370   0.21130   0.50000   0.01013
Al22   0.38790   0.12370   0.21130   0.50000   0.01013
Si23   0.38260  -0.12090  -0.20520   0.50000   0.01064
Al23   0.38260  -0.12090  -0.20520   0.50000   0.01064
Si24   0.11370  -0.16550  -0.08020   0.50000   0.00899
Al24   0.11370  -0.16550  -0.08020   0.50000   0.00899
Si25   0.11490   0.16300   0.08590   0.50000   0.01026
Al25   0.11490   0.16300   0.08590   0.50000   0.01026
Si26   0.61040   0.04040   0.70500   1.00000   0.00975
WatB  -0.05230  -0.17480  -0.50700   1.00000 ?
O31   0.31340  -0.26780  -0.62300   1.00000   0.01267
O32   0.31310  -0.17790  -0.28800   1.00000   0.01140
O33   0.18230  -0.06180  -0.41300   1.00000   0.00887
O34   0.18130  -0.26200  -0.38100   1.00000   0.01140
O35   0.17900  -0.17950  -0.69900   1.00000   0.01393
O36   0.32570  -0.05700  -0.58200   1.00000   0.01393
O21   0.13700  -0.09880  -0.18000   1.00000   0.02660
O22   0.35880   0.13370   0.06100   1.00000   0.01646
O23   0.35710  -0.12640  -0.05200   1.00000   0.02153
O24   0.13800   0.09550   0.18400   1.00000   0.02533
O25   0.36000   0.03760   0.24300   1.00000   0.02660
O26   0.85540  -0.03470   0.23800   1.00000   0.01773
O11   0.00300   0.13960   0.75880   1.00000   0.01646
O12   0.50200   0.95570   0.33000   1.00000   0.01646
O13   0.50100   0.30970   0.58730   1.00000   0.01520
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
BaC 0.02330 0.01050 0.01000 0.00070 0.00000 0.00000
CaA 0.02510 0.01010 0.00920 -0.00140 0.00000 0.00000
WatB 0.02400 0.03700 0.03700 0.00100 0.00300 0.02200