data_9004680
_chemical_name 'Aminoffite'
loop_
_publ_author_name
'Huminicki D M C'
'Hawthorne F C'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 40
_journal_year 2002
_journal_page_first 915
_journal_page_last 922
_publ_section_title
;
 Refinement of the crystal structure of aminoffite
;
_chemical_formula_sum 'Ca3 Si3 Be2 O12 H2'
_cell_length_a 9.809
_cell_length_b 9.809
_cell_length_c 9.844
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 947.155
_symmetry_space_group_name_H-M 'P 42/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,1/2-x,1/2-z'
  '-y,1/2+x,1/2+z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  '1/2-y,x,1/2-z'
  '1/2+y,-x,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Ca(1)   0.06286   0.04403   0.25852   0.00960
Ca(2)   0.25000   0.75000   0.25956   0.00700
Si(1)   0.03770   0.76281   0.02968   0.00660
Si(2)   0.25000   0.25000   0.01020   0.00630
Be   0.03710   0.76740   0.52680   0.00930
O(1)   0.37330   0.60990   0.08740   0.00860
O(2)   0.10540   0.62430   0.09340   0.00880
O(3)   0.23280   0.38650   0.10100   0.00800
O(4)   0.61850   0.72720   0.09030   0.00920
O(5)   0.78980   0.46560   0.13600   0.01260
O(6)   0.96690   0.23390   0.13410   0.00910
H   0.75600   0.54800   0.18100   0.02450