data_global
_chemical_name_mineral 'Garronite-Ca'
loop_
_publ_author_name
'Schropfer L'
'Joswig W'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 9 
_journal_year 1997
_journal_page_first 53
_journal_page_last 66
_publ_section_title
;
 Structure analyses of a partially dehydrated synthetic
 Ca-garronite single crystal under different T, pH2O conditions
 Sample: GAR145/27, T = 145 C, 27 mbar pH2O
;
_database_code_amcsd 0006646
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Al.708 Si1.292) O4.888 Ca.354 H1.776'
_cell_length_a 9.790
_cell_length_b 9.790
_cell_length_c 9.097
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 871.894
_exptl_crystal_density_diffrn      2.279
_symmetry_space_group_name_H-M 'P 41 21 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '1/2-y,1/2+x,1/4+z'
  '1/2-x,1/2+y,1/4-z'
  '-x,-y,1/2+z'
  '-y,-x,1/2-z'
  '1/2+y,1/2-x,3/4+z'
  '1/2+x,1/2-y,3/4-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
AlT1   0.56293   0.56293   0.00000   0.35400   0.01370
SiT1   0.56293   0.56293   0.00000   0.64600   0.01370
AlT2   0.63562   0.06608   0.34790   0.35400   0.01360
SiT2   0.63562   0.06608   0.34790   0.64600   0.01360
AlT3   0.63170   0.36830   0.25000   0.35400   0.01540
SiT3   0.63170   0.36830   0.25000   0.64600   0.01540
O1   0.55910   0.69610   0.11090   1.00000   0.03270
O2   0.57210   0.07370   0.51670   1.00000   0.03030
O3   0.59350   0.20370   0.25480   1.00000   0.03470
O4   0.55360   0.42300   0.10020   1.00000   0.03320
Ca1   0.21270   0.92770   0.15930   0.25300   0.02800
Ca2   0.29650   0.97940   0.24140   0.10100   0.06800
OW   0.18820   0.30880   0.86180   0.88800   0.07600
H1   0.25300   0.32200   0.91300   0.88800   0.14000
H2   0.16000   0.24800   0.86600   0.88800   0.14000