data_global
_chemical_name_mineral 'Calciocatapleiite'
loop_
_publ_author_name
'Merlino S'
'Pasero M'
'Bellezza M'
'Pushcharovsky D Y'
'Gobetchia E R'
'Zubkova N V'
'Pekov I V'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 42 
_journal_year 2004
_journal_page_first 1037
_journal_page_last 1045
_publ_section_title
;
 The crystal structure of calcium catapleiite
;
_database_code_amcsd 0005961
_chemical_formula_sum 'Ca Zr Si3 O11 H4'
_cell_length_a 7.378
_cell_length_b 12.779
_cell_length_c 10.096
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 951.886
_exptl_crystal_density_diffrn      2.760
_symmetry_space_group_name_H-M 'P b n n'
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'
  '1/2+x,-y,1/2+z'
  '1/2-x,y,1/2-z'
  '-x,1/2+y,z'
  'x,1/2-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
Ca1   0.50000   0.50000   0.00000   0.77600   0.01570
Ca2   0.74850   0.75000   0.00000   0.22400   0.01450
Zr   0.74420   0.25000   0.00000   1.00000   0.00920
Si1   0.45450   0.34670   0.74880   1.00000   0.01190
Si2   0.25000   0.55280   0.75000   1.00000   0.01150
O1   0.42850   0.47460   0.73740   1.00000   0.01790
O2   0.25000   0.29490   0.75000   1.00000   0.02190
O3   0.28030   0.61480   0.88390   1.00000   0.02280
O4   0.56020   0.30300   0.62500   1.00000   0.02920
O5   0.54340   0.32930   0.89040   1.00000   0.02340
O6   0.76300   0.58270   0.91430   1.00000   0.03820
H1   0.88500   0.55500   0.89200   1.00000   0.09000
H2   0.76800   0.58100   0.01300   1.00000   0.04000
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 0.01880 0.01340 0.01470 0.00430 -0.00460 -0.00250
Ca2 0.01060 0.02130 0.01160 0.00000 0.00000 0.00440
Zr 0.00980 0.01130 0.00660 0.00000 0.00000 0.00010
Si1 0.01190 0.01540 0.00870 0.00240 0.00020 -0.00070
Si2 0.01500 0.01080 0.00860 0.00000 -0.00180 0.00000
O1 0.01600 0.01470 0.02290 0.00100 0.00210 0.00360
O2 0.01210 0.01810 0.03540 0.00000 -0.00170 0.00000
O3 0.02590 0.02660 0.01590 -0.00160 0.00390 -0.01060
O4 0.03930 0.03170 0.01650 -0.01070 -0.00980 -0.00350
O5 0.02900 0.02970 0.01150 0.01480 0.00660 -0.00390
O6 0.03000 0.03900 0.04550 0.00690 -0.00900 -0.00240