data_global
_chemical_name_mineral 'Hydroxyapophyllite'
loop_
_publ_author_name
'Rouse R C'
'Peacor D R'
'Dunn P J'
_journal_name_full 'American Mineralogist'
_journal_volume 63 
_journal_year 1978
_journal_page_first 196
_journal_page_last 202
_publ_section_title
;
 Hydroxyapophyllite, a new mineral, and a redefinition of the apophyllite group
 II. Crystal structure
 Note: sample is from Kimberley, South Africa
;
_database_code_amcsd 0000616
_chemical_formula_sum 'K Ca4 Si8 O29 H17'
_cell_length_a 8.979
_cell_length_b 8.979
_cell_length_c 15.830
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1276.253
_exptl_crystal_density_diffrn      2.356
_symmetry_space_group_name_H-M 'P 4/m n c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '-y,x,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'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  'y,-x,z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K   0.00000   0.00000   0.50000 ?
Ca   0.11080   0.24750   0.00000 ?
Si   0.22650   0.08640   0.18964 ?
O1   0.86370   0.36370   0.25000 ?
O2   0.08640   0.18900   0.21660 ?
O3   0.26570   0.10250   0.09250 ?
O4   0.21520   0.45040   0.08890 ?
O-H   0.00000   0.00000   0.00000 ?
H1   0.45300   0.13500   0.10600   0.08612
H2   0.21400   0.43200   0.13400   0.00760
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
K 0.02369 0.02369 0.04697 0.00000 0.00000 0.00000
Ca 0.00980 0.00980 0.00978 0.00016 0.00000 0.00000
Si 0.00817 0.00817 0.00939 0.00000 -0.00144 -0.00072
O1 0.01103 0.01103 0.01143 0.00327 0.00360 -0.00360
O2 0.01144 0.01715 0.02031 0.00408 -0.00216 -0.00504
O3 0.01511 0.01675 0.01143 0.00000 -0.00144 -0.00072
O4 0.03635 0.01756 0.01650 -0.00041 0.00072 -0.00432
O-H 0.00531 0.00531 0.02793 0.00000 0.00000 0.00000