data_global
_chemical_name_mineral 'Dovyrenite'
loop_
_publ_author_name
'Kadiyski M'
'Armbruster T'
'Galuskin E V'
'Pertsev N N'
'Zadov A E'
'Galuskina I O'
'Wrzalik R'
'Dzierzanowski P'
'Kislov E V'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 456
_journal_page_last 462
_publ_section_title
;
 The modular structure of dovyrenite, Ca6Zr[Si2O7]2(OH)4: alternate stacking of
 tobermorite and rosenbuschite-like units
;
_database_code_amcsd 0004531
_chemical_compound_source 'skarndolomite xenoliths, Dovyren massif, Russia'
_chemical_formula_sum 'Ca3 Zr.5 Si2 O9 H2'
_cell_length_a 5.666
_cell_length_b 18.844
_cell_length_c 3.728
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 398.039
_exptl_crystal_density_diffrn      3.071
_symmetry_space_group_name_H-M 'P n n m'
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,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  'x,y,-z'
  '-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
Ca1   0.17960   0.19580   0.00000   1.00000   0.01140
Ca2   0.50000   0.50000   0.00000   0.50000   0.01700
Ca3   0.00000   0.50000   0.50000   0.50000   0.01560
Zr3   0.00000   0.50000   0.50000   0.50000   0.01560
Si   0.16990   0.35930   0.07030   0.50000   0.01020
O1  -0.04970   0.30810   0.00000   1.00000   0.01400
O-H2   0.17300   0.06360   0.00000   1.00000   0.03000
O3   0.41530   0.32040   0.00000   1.00000   0.01400
O4   0.14800   0.43890   0.10600   0.50000   0.01600
O5   0.15600   0.38070   0.50000   0.50000   0.02500
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 0.01160 0.01600 0.00650 0.00250 0.00000 0.00000
Ca2 0.00800 0.03100 0.01200 -0.00700 0.00000 0.00000
Ca3 0.02380 0.00630 0.01660 0.00150 0.00000 0.00000
Zr3 0.02380 0.00630 0.01660 0.00150 0.00000 0.00000
Si 0.01400 0.00860 0.00800 0.00260 -0.00230 0.00150
O1 0.01900 0.01500 0.00900 0.00000 0.00000 0.00000
O-H2 0.04900 0.01200 0.03100 -0.00100 0.00000 0.00000
O3 0.01200 0.01400 0.01500 0.00400 0.00000 0.00000
O4 0.02300 0.01200 0.01500 -0.00800 0.00000 -0.01000
O5 0.03100 0.02500 0.01900 0.01900 0.00000 0.00000