data_global
_chemical_name_mineral 'Killalaite'
loop_
_publ_author_name
'Taylor H F W'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 41 
_journal_year 1977
_journal_page_first 363
_journal_page_last 369
_publ_section_title
;
 The crystal structure of killalaite
;
_database_code_amcsd 0014467
_chemical_compound_source 'Killala Bay, Ireland'
_chemical_formula_sum 'Ca6.43 Si4 O17.14 H3.14'
_cell_length_a 6.807
_cell_length_b 15.459
_cell_length_c 6.811
_cell_angle_alpha 90
_cell_angle_beta 97.76
_cell_angle_gamma 90
_cell_volume 710.154
_exptl_crystal_density_diffrn      3.028
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,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   0.33140  -0.09420   0.93080   1.00000   0.01570
Ca2   0.71900  -0.09960   0.33300   1.00000   0.02394
Ca3   0.01250   0.25000   0.33750   1.00000   0.02356
Ca4   0.92990   0.25000   0.83320   1.00000   0.02634
Ca5   0.52000   0.25000   0.48700   0.43000   0.01520
Si1   0.81310  -0.08740   0.83740   1.00000   0.01267
Si2   0.78040   0.08330   0.60080   1.00000   0.01178
O1   0.67700  -0.05870   0.00200   1.00000   0.01520
O2   0.69000  -0.14630   0.66200   1.00000   0.02406
O-H2   0.69000  -0.14630   0.66200   0.57000   0.02406
O3   0.00400  -0.14400   0.91900   1.00000   0.01267
O4   0.67200   0.04890   0.39200   1.00000   0.03420
O5   0.63300   0.13160   0.73100   1.00000   0.02026
O6   0.95700   0.15040   0.57600   1.00000   0.01393
O7   0.88400   0.00040   0.72700   1.00000   0.03166
O-H8   0.28000   0.25000   0.76200   1.00000   0.03800
O-H9   0.66000   0.25000   0.15600   1.00000   0.02533