data_global
_chemical_name_mineral 'Caysichite-(Y)'
loop_
_publ_author_name
'Mellini M'
'Merlino S'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 16 
_journal_year 1978
_journal_page_first 81
_journal_page_last 88
_publ_section_title
;
 Caysichite: A double crankshaft chain structure
;
_database_code_amcsd 0005150
_chemical_formula_sum 'Y2.5 Ca1.5 Si4 O23 C3 H7.5'
_cell_length_a 13.27
_cell_length_b 13.91
_cell_length_c 9.73
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1796.019
_exptl_crystal_density_diffrn      2.982
_symmetry_space_group_name_H-M 'C c m 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,1/2+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
Y   0.14030   0.17100   0.04220   1.00000 ?
Ca   0.14710   0.16470   0.45740   0.75000 ?
Y   0.14710   0.16470   0.45740   0.25000 ?
Si1   0.39900   0.11030   0.08800   1.00000 ?
Si2   0.40690   0.11180   0.40390   1.00000 ?
O1   0.36720   0.00000   0.06180   1.00000 ?
O2   0.37740   0.00000   0.43110   1.00000 ?
O3   0.43900   0.12280   0.24570   1.00000 ?
O4   0.30920   0.18080   0.05590   1.00000 ?
O5   0.31870   0.18310   0.45550   1.00000 ?
O6   0.49530   0.13820  -0.00540   1.00000 ?
Wat12   0.15200   0.27800   0.24820   1.00000 ?
Wat13   0.34780   0.00000   0.74450   1.00000 ?
Wat14   0.16980   0.00000   0.52970   0.50000 ?
O-H14   0.16980   0.00000   0.52970   0.50000 ?
C1   0.06810   0.15270   0.75620   1.00000   0.01127
C2   0.16220   0.00000   0.18510   1.00000   0.00861
O7   0.16320   0.13810   0.77010   1.00000   0.03052
O8   0.02260   0.15970   0.64070   1.00000   0.01596
O9   0.02000   0.16350   0.86930   1.00000   0.01381
O10   0.13910   0.00000   0.05830   1.00000   0.02014
O11   0.17210   0.08090   0.25380   1.00000   0.00874
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
Y 0.00812 0.01441 0.01386 0.00196 -0.00085 0.00357
Ca 0.01044 0.01941 0.01535 -0.00374 0.00170 -0.00398
Y 0.01044 0.01941 0.01535 -0.00374 0.00170 -0.00398
Si1 0.00500 0.00206 0.00436 -0.00094 -0.00268 0.00062
Si2 0.00161 0.00147 0.00082 -0.00065 0.00046 0.00014
O1 0.00758 0.00020 0.00101 0.00000 -0.00334 0.00000
O2 0.01151 0.01255 0.00638 0.00000 0.00922 0.00000
O3 0.01160 0.00706 0.00484 -0.00290 -0.00674 -0.00199
O4 0.00375 0.00970 0.00700 0.00000 0.00124 0.00528
O5 0.00946 0.00696 0.01017 0.00458 -0.00196 -0.00542
O6 0.01186 0.02255 0.01074 0.00355 0.00752 -0.00528
Wat12 0.01124 0.01039 0.01223 -0.00196 0.00772 0.00034
Wat13 0.07583 0.09214 0.07914 0.00000 -0.06214 0.00000
Wat14 0.06245 0.00882 0.02782 0.00000 0.02355 0.00000
O-H14 0.06245 0.00882 0.02782 0.00000 0.02355 0.00000