data_global
_chemical_name_mineral 'Plombierite'
loop_
_publ_author_name
'Bonaccorsi E'
'Merlino S'
_journal_name_full 'Journal of the American Ceramic Society'
_journal_volume 88 
_journal_year 2005
_journal_page_first 505
_journal_page_last 512
_publ_section_title
;
 The crystal of tobermorite 14 A (plombierite) a C-S-H phase
;
_database_code_amcsd 0014073
_chemical_compound_source 'Ballycraigy, Northern Ireland'
_chemical_formula_sum 'Ca2.5 Si3 O12.5 H8'
_cell_length_a 6.735
_cell_length_b 7.425
_cell_length_c 27.987
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 123.25
_cell_volume 1170.430
_exptl_crystal_density_diffrn      2.227
_symmetry_space_group_name_H-M 'B 1 1 b'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,y,1/2+z'
  'x,1/2+y,-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
Cal   0.73700   0.42500   0.28520   1.00000   0.02900
Ca3   0.25100   0.42800   0.21470   1.00000   0.02900
Sil   0.75000   0.38600   0.17520   1.00000   0.03600
Si2   0.89500   0.75000   0.10410   1.00000   0.04600
Si3   0.74300   0.96100   0.17510   1.00000   0.03000
O1   0.75200   0.51200   0.12480   1.00000   0.03100
O2   0.76000   0.18900   0.15420   1.00000   0.04200
O3   0.97200   0.55400   0.20700   1.00000   0.02400
O4   0.51800   0.30100   0.20650   1.00000   0.01900
O5   0.88700   0.25000  -0.04820   1.00000   0.08100
O-H6   0.18200   0.88800   0.11750   1.00000   0.06200
Wat6   0.29200   0.44500   0.12960   1.00000   0.05100
O7   0.75900   0.86000   0.12520   1.00000   0.05100
O8   0.50100   0.82400   0.20670   1.00000   0.01900
O9   0.98200   0.03300   0.20690   1.00000   0.05200
Wat1  -0.05000   0.76900  -0.05600   1.00000   0.10000
Wat2   0.46100   0.78700  -0.00300   0.50000   0.07000
Wat3   0.29700   0.21200   0.00300   0.50000   0.08000
Ca2   0.87900   0.99400   0.00190   0.50000   0.07000
Wat4   0.73300   0.42900   0.00000   0.50000   0.07000